The EPA Comptox Chemistry Dashboard: A Web-Based Data Integration Hub for Toxicology Data
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The U.S. Environmental Protection Agency (EPA) Computational Toxicology Program integrates advances in biology, chemistry, and computer science to help prioritize chemicals for further research based on potential human health risks. This work involves computational and data driven approaches that integrate chemistry, exposure and biological data. As an outcome of these efforts the National Center for Computational Toxicology (NCCT) has measured, assembled and delivered an enormous quantity and diversity of data for the environmental sciences including high-throughput in vitro screening data, in vivo and functional use data, exposure models and chemical databases with associated properties. A series of software applications and databases have been produced over the past decade to deliver these data but recent developments have focused on the development of a new software architecture that assembles the resources into a single platform. A new web application, the CompTox Chemistry Dashboard provides access to data associated with ~720,000 chemical substances. These data include experimental and predicted physicochemical property data, bioassay screening data associated with the ToxCast program, product and functional use information and a myriad of related data of value to environmental scientists. The dashboard provides chemical-based searching based on chemical names, synonyms and CAS Registry Numbers. Flexible search capabilities allow for chemical identification based on non-targeted analysis studies using mass spectrometry. Chemical identification using both mass and formula-based searching utilizes rank-ordering of results via functional use statistics, thereby providing a solution to help prioritize chemicals for further review when detected in environmental media. This presentation will provide an overview of the CompTox Dashboard, its capabilities for delivering data to the environmental toxicology community and how the architecture provides a foundation for the development of additional applications to support chemical risk assessment. This abstract does not reflect U.S. EPA policy.
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Non-targeted screening, targeted screening and suspect screening, as well as “Known Unknowns” and “Unknown Unknowns” are now common terms in the field of water analysis. While data processing can be highly automated, the identification of chemicals from extracted masses, formulae or fragmentation utilizes reference spectral libraries or identification and ranking of tentative candidate lists from large structure libraries. The US-EPA CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard) provides access to data for ~875,000 substances, searchable by mass and formula and then ranked using associated meta-data. Cheminformatics approaches are also utilized to provide mapped relationships between individual substances and their “MS-Ready” (desalted, non-stereospecific) forms. This presentation will review how the freely available Dashboard application can be utilized to support structure identification using mass spectrometry and our efforts to enhance the application using computational spectral fragmentation and access to predicted data such as relative retention time index values and computed collision cross section values to support ion mobility spectrometry. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.US-EPA CompTox Chemicals Dashboard as a web-based data resource to help ident...
US-EPA CompTox Chemicals Dashboard as a web-based data resource to help ident...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The EPA’s CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard) is a publicly accessible website providing access to data for ~875,000 chemical substances, the majority of these represented as chemical structures. The web application delivers a wide array of computed and measured physicochemical properties, in vitro high-throughput screening data and in vivo toxicity data, product use information extracted from safety data sheets, and integrated chemical linkages to a growing list of literature, toxicology, and analytical chemistry websites. The application provides access to segregated lists of chemicals that are of specific interest to relevant stakeholders, including Per- & Polyfluoroalkyl Substances (PFAS) containing thousands of chemicals. A procured testing library of hundreds of PFAS chemicals annotated into chemical categories has also been integrated into the dashboard with a number of resulting benefits: a searchable database of chemical properties, with hazard and exposure predictions, and links to the open literature. Several specific search types have been developed to directly support the mass spectrometry non-targeted screening community, enabling cohesive workflows to support data generation for the detection and assessment of environmental exposures to chemicals contained within the database. This presentation will provide an overview of the dashboard, the ongoing expansion of the PFAS chemical library, with associated categorization, and new physicochemical property and environmental fate and transport QSAR prediction models developed for these chemicals. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.US-EPA CompTox Chemicals Dashboard – a web-based database and information hub...
US-EPA CompTox Chemicals Dashboard – a web-based database and information hub...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
There is increasing interest in the environmental impact of per- and polyfluoroalkyl substances (PFAS) chemicals and the aggregation of related data provides both agency and public access to support research. The US-EPA’s CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard) is a publicly accessible website providing access to data for ~900,000 chemical substances, including thousands of PFAS chemicals. The dashboard provides access to a wide array of experimental and predicted physicochemical properties, in vitro bioactivity and in vivo toxicity data, product use information and integrated linkages to a growing list of literature, toxicology, and analytical chemistry websites. The assembly of data has required hundreds of hours of manual curation and data checking to deliver a number of segregated lists of PFAS chemicals. Experimental data extracted from literature articles has allowed the optimization of QSAR models for the prediction of properties such as logP (octanol-water partition) and aqueous solubility. This presentation will provide an overview of the dashboard, the ongoing expansion of the PFAS chemical library, with associated categorization, and new physicochemical property and environmental fate and transport QSAR prediction models being developed for these chemicals. Our progress in the measurement and analysis of bioactivity data for PFAS chemicals will also be reviewed. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.Delivering an integrated data hub for per- and polyfluoroalkyl (PFAS) chemica...
Delivering an integrated data hub for per- and polyfluoroalkyl (PFAS) chemica...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
There is increasing interest in the environmental impact of per- and polyfluoroalkyl substances (PFAS) chemicals and the aggregation of related data provides both agency and public access to support research. The US-EPA’s CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard) is a publicly accessible website providing access to data for ~875,000 chemical substances, including thousands of PFAS chemicals. The dashboard provides access to a wide array of experimental and predicted physicochemical properties, in vitro bioactivity and in vivo toxicity data, product use information and integrated linkages to a growing list of literature, toxicology, and analytical chemistry websites. The assembly of data has required hundreds of hours of manual curation and data checking to deliver a number of segregated lists of PFAS chemicals. Experimental data extracted from literature articles has allowed the optimization of QSAR models for the prediction of properties such as logP (octanol-water partition) and aqueous solubility. This presentation will provide an overview of the dashboard, the ongoing expansion of the PFAS chemical library, with associated categorization, and new physicochemical property and environmental fate and transport QSAR prediction models being developed for these chemicals. Our progress in the measurement and analysis of bioactivity data for PFAS chemicals will also be reviewed. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.An integrated data hub for per- and polyfluoroalkyl (PFAS) chemicals to suppo...
An integrated data hub for per- and polyfluoroalkyl (PFAS) chemicals to suppo...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
EPA’s National Center for Computational Toxicology is developing automated workflows for curating large databases within the DSSTox project, and providing accurate linkages of data to chemical structures, exposure and hazard information. The data are made available via the EPA’s CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard), a publicly accessible website providing access to data for ~760,000 chemical substances, the majority of these represented as chemical structures. The web application delivers a wide array of computed and measured physicochemical properties, in vitro high-throughput screening data and in vivo toxicity data, as well as integrated chemical linkages to a growing list of literature, toxicology, and analytical chemistry websites. In addition, several specific search types are in development to directly support the mass spectrometry non-targeted screening community, enabling cohesive workflows to support data generation for the detection and assessment of environmental exposures to chemicals contained within DSSTox. The application provides access to segregated lists of chemicals that are of specific interest to relevant stakeholders, including, for example, scientists interested in Per- & Polyfluoroalkyl Substances (PFAS). Added lists include those sourced from the European Union as well as developed in-house and now containing thousands of chemicals. A procured testing library of hundreds of PFAS chemicals, with a portion of the list annotated into chemical categories, has been integrated into the dashboard with a number of resulting benefits: a searchable database of chemical properties, with hazard and exposure predictions, and links to the open literature. This presentation will provide an overview of the dashboard, the developing library of PFAS chemicals and associated categorization, and efforts underway to develop new physicochemical property and environmental fate and transport QSAR prediction models developed for these chemicals. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.Accessing information for Per- & Polyfluoroalkyl Substances using the US EPA ...
Accessing information for Per- & Polyfluoroalkyl Substances using the US EPA ...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
EPA’s National Center for Computational Toxicology is developing automated workflows for curating large databases within the DSSTox project, and providing accurate linkages of data to chemical structures, exposure and hazard information. The data are made available via the EPA’s CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard), a publicly accessible website providing access to data for ~880,000 chemical substances, the majority of these represented as chemical structures. The web application delivers a wide array of computed and measured physicochemical properties, in vitro high-throughput screening data and in vivo toxicity data, as well as integrated chemical linkages to a growing list of literature, toxicology, and analytical chemistry websites. In addition, several specific search types are in development to directly support the mass spectrometry non-targeted screening community, enabling cohesive workflows to support data generation for the detection and assessment of environmental exposures to chemicals contained within the database. The application provides access to segregated lists of chemicals that are of specific interest to relevant stakeholders, including, for example, scientists interested in Per- & Polyfluoroalkyl Substances (PFAS). Added lists include those sourced from the European Union as well as developed in-house and now containing thousands of chemicals. A procured testing library of hundreds of PFAS chemicals annotated into chemical categories has been integrated into the dashboard with a number of resulting benefits: a searchable database of chemical properties, with hazard and exposure predictions, and links to the open literature. This presentation will provide an overview of the dashboard, the developing library of PFAS chemicals and associated categorization, and new physicochemical property and environmental fate and transport QSAR prediction models developed for these chemicals. The application of the dashboard to support mass spectrometry non-targeted analysis studies for the identification of PFAS chemicals will also be reviewed. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.PFAS Chemistry: Range, Complexity, Groupings, and the CompTox Chemicals Dash...
PFAS Chemistry: Range, Complexity, Groupings, and the CompTox Chemicals Dash...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The U.S. Environmental Protection Agency (EPA) Computational Toxicology Program utilizes computational and data-driven approaches that integrate chemistry, exposure and biological data to help characterize potential risks from chemical exposure. The National Center for Computational Toxicology (NCCT) has measured, assembled and delivered an enormous quantity and diversity of data for the environmental sciences, including high-throughput in vitro screening data, in vivo and functional use data, exposure models and chemical databases with associated properties. The CompTox Chemicals Dashboard website provides access to data associated with ~900,000 chemical substances. New data are added on an ongoing basis, including the registration of new and emerging chemicals, data extracted from the literature, chemicals studied in our labs, and data of interest to specific research projects at the EPA. Hazard and exposure data have been assembled from a large number of public databases and as a result the dashboard surfaces hundreds of thousands of data points. Other data includes experimental and predicted physicochemical property data, in vitro bioassay data for over 4000 chemicals and ~1500 assays, and millions of chemical identifiers (names and CAS Registry Numbers) to facilitate searching. Other integrated modules include an interactive read-across module, real-time physicochemical and toxicity endpoint prediction and an integrated search to PubMed. This presentation will provide an overview of the CompTox Chemicals Dashboard and how it has developed into an integrated data hub for environmental data. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.US-EPA Chemicals Dashboard – an integrated data hub for environmental science
US-EPA Chemicals Dashboard – an integrated data hub for environmental scienceUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
EPA’s National Center for Computational Toxicology is developing automated workflows for curating large databases within the DSSTox project, and providing accurate linkages of data to chemical structures, exposure and hazard information. The data are made available via the EPA’s CompTox Chemistry Dashboard (https://comptox.epa.gov/dashboard), a publicly accessible website providing access to data for ~760,000 chemical substances, the majority of these represented as chemical structures. The web application delivers a wide array of computed and measured physicochemical properties, in vitro high-throughput screening data and in vivo toxicity data, as well as integrated chemical linkages to a growing list of literature, toxicology, and analytical chemistry websites. In addition, several specific search types are in development to directly support the mass spectrometry non-targeted screening community, enabling cohesive workflows to support data generation for the detection and assessment of environmental exposures to chemicals contained within DSSTox. The application provides access to segregated lists of chemicals that are of specific interest to relevant stakeholders, including, for example, scientists interested in Per- & Polyfluoroalkyl Substances (PFAS). Added lists include those sourced from the European Union as well as developed in-house and now containing thousands of chemicals. A procured testing library of hundreds of PFAS chemicals annotated into chemical categories has been integrated into the dashboard with a number of resulting benefits: a searchable database of chemical properties, with hazard and exposure predictions, and links to the open literature. This presentation will provide an overview of the dashboard, the developing library of PFAS chemicals and associated categorization, and new physicochemical property and environmental fate and transport QSAR prediction models developed for these chemicals. The application of the dashboard to support mass spectrometry non-targeted analysis studies for the identification of PFAS chemicals will also be reviewed. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.Accessing information for Per- & Polyfluoroalkyl Substances using the US EPA ...
Accessing information for Per- & Polyfluoroalkyl Substances using the US EPA ...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Empfohlen
Non-targeted screening, targeted screening and suspect screening, as well as “Known Unknowns” and “Unknown Unknowns” are now common terms in the field of water analysis. While data processing can be highly automated, the identification of chemicals from extracted masses, formulae or fragmentation utilizes reference spectral libraries or identification and ranking of tentative candidate lists from large structure libraries. The US-EPA CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard) provides access to data for ~875,000 substances, searchable by mass and formula and then ranked using associated meta-data. Cheminformatics approaches are also utilized to provide mapped relationships between individual substances and their “MS-Ready” (desalted, non-stereospecific) forms. This presentation will review how the freely available Dashboard application can be utilized to support structure identification using mass spectrometry and our efforts to enhance the application using computational spectral fragmentation and access to predicted data such as relative retention time index values and computed collision cross section values to support ion mobility spectrometry. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.US-EPA CompTox Chemicals Dashboard as a web-based data resource to help ident...
US-EPA CompTox Chemicals Dashboard as a web-based data resource to help ident...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The EPA’s CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard) is a publicly accessible website providing access to data for ~875,000 chemical substances, the majority of these represented as chemical structures. The web application delivers a wide array of computed and measured physicochemical properties, in vitro high-throughput screening data and in vivo toxicity data, product use information extracted from safety data sheets, and integrated chemical linkages to a growing list of literature, toxicology, and analytical chemistry websites. The application provides access to segregated lists of chemicals that are of specific interest to relevant stakeholders, including Per- & Polyfluoroalkyl Substances (PFAS) containing thousands of chemicals. A procured testing library of hundreds of PFAS chemicals annotated into chemical categories has also been integrated into the dashboard with a number of resulting benefits: a searchable database of chemical properties, with hazard and exposure predictions, and links to the open literature. Several specific search types have been developed to directly support the mass spectrometry non-targeted screening community, enabling cohesive workflows to support data generation for the detection and assessment of environmental exposures to chemicals contained within the database. This presentation will provide an overview of the dashboard, the ongoing expansion of the PFAS chemical library, with associated categorization, and new physicochemical property and environmental fate and transport QSAR prediction models developed for these chemicals. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.US-EPA CompTox Chemicals Dashboard – a web-based database and information hub...
US-EPA CompTox Chemicals Dashboard – a web-based database and information hub...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
There is increasing interest in the environmental impact of per- and polyfluoroalkyl substances (PFAS) chemicals and the aggregation of related data provides both agency and public access to support research. The US-EPA’s CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard) is a publicly accessible website providing access to data for ~900,000 chemical substances, including thousands of PFAS chemicals. The dashboard provides access to a wide array of experimental and predicted physicochemical properties, in vitro bioactivity and in vivo toxicity data, product use information and integrated linkages to a growing list of literature, toxicology, and analytical chemistry websites. The assembly of data has required hundreds of hours of manual curation and data checking to deliver a number of segregated lists of PFAS chemicals. Experimental data extracted from literature articles has allowed the optimization of QSAR models for the prediction of properties such as logP (octanol-water partition) and aqueous solubility. This presentation will provide an overview of the dashboard, the ongoing expansion of the PFAS chemical library, with associated categorization, and new physicochemical property and environmental fate and transport QSAR prediction models being developed for these chemicals. Our progress in the measurement and analysis of bioactivity data for PFAS chemicals will also be reviewed. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.Delivering an integrated data hub for per- and polyfluoroalkyl (PFAS) chemica...
Delivering an integrated data hub for per- and polyfluoroalkyl (PFAS) chemica...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
There is increasing interest in the environmental impact of per- and polyfluoroalkyl substances (PFAS) chemicals and the aggregation of related data provides both agency and public access to support research. The US-EPA’s CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard) is a publicly accessible website providing access to data for ~875,000 chemical substances, including thousands of PFAS chemicals. The dashboard provides access to a wide array of experimental and predicted physicochemical properties, in vitro bioactivity and in vivo toxicity data, product use information and integrated linkages to a growing list of literature, toxicology, and analytical chemistry websites. The assembly of data has required hundreds of hours of manual curation and data checking to deliver a number of segregated lists of PFAS chemicals. Experimental data extracted from literature articles has allowed the optimization of QSAR models for the prediction of properties such as logP (octanol-water partition) and aqueous solubility. This presentation will provide an overview of the dashboard, the ongoing expansion of the PFAS chemical library, with associated categorization, and new physicochemical property and environmental fate and transport QSAR prediction models being developed for these chemicals. Our progress in the measurement and analysis of bioactivity data for PFAS chemicals will also be reviewed. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.An integrated data hub for per- and polyfluoroalkyl (PFAS) chemicals to suppo...
An integrated data hub for per- and polyfluoroalkyl (PFAS) chemicals to suppo...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
EPA’s National Center for Computational Toxicology is developing automated workflows for curating large databases within the DSSTox project, and providing accurate linkages of data to chemical structures, exposure and hazard information. The data are made available via the EPA’s CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard), a publicly accessible website providing access to data for ~760,000 chemical substances, the majority of these represented as chemical structures. The web application delivers a wide array of computed and measured physicochemical properties, in vitro high-throughput screening data and in vivo toxicity data, as well as integrated chemical linkages to a growing list of literature, toxicology, and analytical chemistry websites. In addition, several specific search types are in development to directly support the mass spectrometry non-targeted screening community, enabling cohesive workflows to support data generation for the detection and assessment of environmental exposures to chemicals contained within DSSTox. The application provides access to segregated lists of chemicals that are of specific interest to relevant stakeholders, including, for example, scientists interested in Per- & Polyfluoroalkyl Substances (PFAS). Added lists include those sourced from the European Union as well as developed in-house and now containing thousands of chemicals. A procured testing library of hundreds of PFAS chemicals, with a portion of the list annotated into chemical categories, has been integrated into the dashboard with a number of resulting benefits: a searchable database of chemical properties, with hazard and exposure predictions, and links to the open literature. This presentation will provide an overview of the dashboard, the developing library of PFAS chemicals and associated categorization, and efforts underway to develop new physicochemical property and environmental fate and transport QSAR prediction models developed for these chemicals. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.Accessing information for Per- & Polyfluoroalkyl Substances using the US EPA ...
Accessing information for Per- & Polyfluoroalkyl Substances using the US EPA ...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
EPA’s National Center for Computational Toxicology is developing automated workflows for curating large databases within the DSSTox project, and providing accurate linkages of data to chemical structures, exposure and hazard information. The data are made available via the EPA’s CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard), a publicly accessible website providing access to data for ~880,000 chemical substances, the majority of these represented as chemical structures. The web application delivers a wide array of computed and measured physicochemical properties, in vitro high-throughput screening data and in vivo toxicity data, as well as integrated chemical linkages to a growing list of literature, toxicology, and analytical chemistry websites. In addition, several specific search types are in development to directly support the mass spectrometry non-targeted screening community, enabling cohesive workflows to support data generation for the detection and assessment of environmental exposures to chemicals contained within the database. The application provides access to segregated lists of chemicals that are of specific interest to relevant stakeholders, including, for example, scientists interested in Per- & Polyfluoroalkyl Substances (PFAS). Added lists include those sourced from the European Union as well as developed in-house and now containing thousands of chemicals. A procured testing library of hundreds of PFAS chemicals annotated into chemical categories has been integrated into the dashboard with a number of resulting benefits: a searchable database of chemical properties, with hazard and exposure predictions, and links to the open literature. This presentation will provide an overview of the dashboard, the developing library of PFAS chemicals and associated categorization, and new physicochemical property and environmental fate and transport QSAR prediction models developed for these chemicals. The application of the dashboard to support mass spectrometry non-targeted analysis studies for the identification of PFAS chemicals will also be reviewed. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.PFAS Chemistry: Range, Complexity, Groupings, and the CompTox Chemicals Dash...
PFAS Chemistry: Range, Complexity, Groupings, and the CompTox Chemicals Dash...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The U.S. Environmental Protection Agency (EPA) Computational Toxicology Program utilizes computational and data-driven approaches that integrate chemistry, exposure and biological data to help characterize potential risks from chemical exposure. The National Center for Computational Toxicology (NCCT) has measured, assembled and delivered an enormous quantity and diversity of data for the environmental sciences, including high-throughput in vitro screening data, in vivo and functional use data, exposure models and chemical databases with associated properties. The CompTox Chemicals Dashboard website provides access to data associated with ~900,000 chemical substances. New data are added on an ongoing basis, including the registration of new and emerging chemicals, data extracted from the literature, chemicals studied in our labs, and data of interest to specific research projects at the EPA. Hazard and exposure data have been assembled from a large number of public databases and as a result the dashboard surfaces hundreds of thousands of data points. Other data includes experimental and predicted physicochemical property data, in vitro bioassay data for over 4000 chemicals and ~1500 assays, and millions of chemical identifiers (names and CAS Registry Numbers) to facilitate searching. Other integrated modules include an interactive read-across module, real-time physicochemical and toxicity endpoint prediction and an integrated search to PubMed. This presentation will provide an overview of the CompTox Chemicals Dashboard and how it has developed into an integrated data hub for environmental data. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.US-EPA Chemicals Dashboard – an integrated data hub for environmental science
US-EPA Chemicals Dashboard – an integrated data hub for environmental scienceUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
EPA’s National Center for Computational Toxicology is developing automated workflows for curating large databases within the DSSTox project, and providing accurate linkages of data to chemical structures, exposure and hazard information. The data are made available via the EPA’s CompTox Chemistry Dashboard (https://comptox.epa.gov/dashboard), a publicly accessible website providing access to data for ~760,000 chemical substances, the majority of these represented as chemical structures. The web application delivers a wide array of computed and measured physicochemical properties, in vitro high-throughput screening data and in vivo toxicity data, as well as integrated chemical linkages to a growing list of literature, toxicology, and analytical chemistry websites. In addition, several specific search types are in development to directly support the mass spectrometry non-targeted screening community, enabling cohesive workflows to support data generation for the detection and assessment of environmental exposures to chemicals contained within DSSTox. The application provides access to segregated lists of chemicals that are of specific interest to relevant stakeholders, including, for example, scientists interested in Per- & Polyfluoroalkyl Substances (PFAS). Added lists include those sourced from the European Union as well as developed in-house and now containing thousands of chemicals. A procured testing library of hundreds of PFAS chemicals annotated into chemical categories has been integrated into the dashboard with a number of resulting benefits: a searchable database of chemical properties, with hazard and exposure predictions, and links to the open literature. This presentation will provide an overview of the dashboard, the developing library of PFAS chemicals and associated categorization, and new physicochemical property and environmental fate and transport QSAR prediction models developed for these chemicals. The application of the dashboard to support mass spectrometry non-targeted analysis studies for the identification of PFAS chemicals will also be reviewed. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.Accessing information for Per- & Polyfluoroalkyl Substances using the US EPA ...
Accessing information for Per- & Polyfluoroalkyl Substances using the US EPA ...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
High resolution mass spectrometry (HRMS) and non-targeted analysis (NTA) are utilized to identify emerging contaminants and chemical signatures of interest detected in various media. At the US Environmental Protection Agency the CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard) is an open chemistry resource and web-based application containing data for ~900,000 substances and supports non-targeted and suspect screening analyses. Searching functionality includes identifier searches (e.g. systematic names, trade names and CAS Registry Numbers), mass and formula-based searches and prototype developments include combined substructure-mass/formula searches and searching experimental mass spectral data against predicted fragmentation spectra. A specific type of data mapping in the database uses “MS-Ready” structures, a way to process all registered substances to separate multi-component chemicals into their individual components, removal of stereochemical bonds and desalting and neutralization. This MS-Ready processing supports batch-searching using either mass or formulae to identify candidate chemicals and their mapped substances. A number of chemical lists (https://comptox.epa.gov/dashboard/chemical_lists) have also been developed to support the identification of chemicals related to agrochemistry, specifically pesticides (both active and inert constituents), insecticides and their metabolites and environmental breakdown products). This presentation will provide an overview of how the CompTox Chemicals Dashboard supports mass spectrometry based structure identification and non-targeted analysis of chemicals in agrochemistry. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.Structure identification approaches using the EPA CompTox Chemicals Dashboard...
Structure identification approaches using the EPA CompTox Chemicals Dashboard...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
EPA’s National Center for Computational Toxicology is developing automated workflows for curating large databases and providing accurate linkages of data to chemical structures, exposure and hazard information. The data are being made available via the EPA’s CompTox Chemistry Dashboard (https://comptox.epa.gov/dashboard), a publicly accessible website providing access to data for almost 760,000 chemical substances, the majority of these represented as chemical structures. The web application delivers a wide array of computed and measured physicochemical properties, in vitro high-throughput screening data and in vivo toxicity data as well as integrated chemical linkages to a growing list of literature, toxicology, and analytical chemistry websites. In addition, several specific search types are in development to directly support the mass spectroscopy non-targeted screening community, who are generating important data for detecting and assessing environmental exposures to chemicals contained within DSSTox. The application provides access to segregated lists of chemicals that are of specific interests to relevant stakeholders including, for example, scientists interested in algal toxins and hydraulic fracturing chemicals. This presentation will provide an overview of the challenges associated with the curation of data from EPA’s December 2016 Hydraulic Fracturing Drinking Water Assessment Report that represented chemicals reported to be used in hydraulic fracturing fluids and those found in produced water. The data have been integrated into the dashboard with a number of resulting benefits: a searchable database of chemical properties, with hazard and exposure predictions, and open literature. The application of the dashboard to support mass spectrometry non-targeted analysis studies will also be reviewed. This abstract does not reflect U.S. EPA policy.Accessing information for chemicals in hydraulic fracturing fluids using the ...
Accessing information for chemicals in hydraulic fracturing fluids using the ...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The U.S. Environmental Protection Agency (EPA) Computational Toxicology Program utilizes computational and data-driven approaches that integrate chemistry, exposure and biological data to help characterize potential risks from chemical exposure. The National Center for Computational Toxicology (NCCT) has measured, assembled and delivered an enormous quantity and diversity of data for the environmental sciences, including high-throughput in vitro screening data, in vivo and functional use data, exposure models and chemical databases with associated properties. The CompTox Chemicals Dashboard website provides access to data associated with ~900,000 chemical substances. New data are added on an ongoing basis, including the registration of new and emerging chemicals, data extracted from the literature, chemicals studied in our labs, and data of interest to specific research projects at the EPA. Hazard and exposure data have been assembled from a large number of public databases and as a result the dashboard surfaces hundreds of thousands of data points. Other data includes experimental and predicted physicochemical property data, in vitro bioassay data and millions of chemical identifiers (names and CAS Registry Numbers) to facilitate searching. Other integrated modules include real-time physicochemical and toxicity endpoint prediction and an integrated search to PubMed. This presentation will provide an overview of the CompTox Chemicals Dashboard and how it has developed into an integrated data hub for environmental data. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.US-EPA Chemicals Dashboard – an integrated data hub for environmental science
US-EPA Chemicals Dashboard – an integrated data hub for environmental scienceUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Presentation for Texas A&M Superfund Research Center virtual learning series, Big Data in Environmental Science and Toxicology. More details at https://superfund.tamu.edu/big-data-session-1-july-14-2021/How to place your research questions or results into the context of the "Lega...
How to place your research questions or results into the context of the "Lega...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The US EPA CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard) is a web-based application providing access to ~875,000 chemical substances and diverse data types including physicochemical property, toxicity and EPA’s ToxCast data. This presentation provided a live demo of the application and its benefits to members of ACS AGRO.EPA CompTox Chemicals Dashboard as a Data Integration Hub for Environmental C...
EPA CompTox Chemicals Dashboard as a Data Integration Hub for Environmental C...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Non-targeted and suspect screening studies using high resolution mass spectrometry (HRMS) have revolutionized the detection of chemicals in complex matrices. However, data processing remains challenging due to the vast number of chemicals detected in samples, software and computational requirements of data processing, and inherent uncertainty in confidently identifying chemicals from candidate lists. The US EPA has developed functionality within the CompTox Chemicals Dashboard (https://comptox.epa.gov) to address challenges related to data processing and analysis in HRMS. These tools include the generation of “MS-Ready” structures to optimize database searching, retention time prediction for candidate reduction, consensus ranking using chemical metadata, and in silico MS/MS fragmentation prediction for spectral matching. Combining these tools into a comprehensive workflow improves certainty in candidate identification. This presentation will introduce the tools and combined workflow, including visualization and access via the CompTox Chemicals Dashboard. These tools, data, and visualization approaches within an open chemistry resource provides a publicly available software tool to support structure identification and non-targeted analyses. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.Chemical identification of unknowns in high resolution mass spectrometry usin...
Chemical identification of unknowns in high resolution mass spectrometry usin...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
High resolution mass spectrometry (HRMS) and non-targeted analysis (NTA) are advancing the identification of emerging contaminants in environmental matrices, improving the means by which exposure analyses can be conducted. However, confidence in structure identification of unknowns in NTA presents challenges to analytical chemists. Structure identification requires integration of complementary data types such as reference databases, fragmentation prediction tools, and retention time prediction models. The goal of this research is to optimize and implement structure identification functionality within the US EPA’s CompTox Chemistry Dashboard, an open chemistry resource and web application containing data for ~760,000 substances. Rank-ordering the number of sources associated with chemical records within the Dashboard (Data Source Ranking) improves the identification of unknowns by bringing the most likely candidate structures to the top of a search results list. Database searching has been further optimized with the generation of MS-Ready Structures. MS-Ready structures are de-salted, stripped of stereochemistry, and mixture separated to replicate the form of a chemical observed via HRMS. Functionality to conduct batch searching of molecular formulae and monoisotopic masses was designed and released to improve searching efforts. Finally, a scoring-based identification scheme was developed, optimized, and surfaced via the Dashboard using multiple data streams contained within the database underlying the Dashboard. The scoring-based identification scheme improved the identification of unknowns over previous efforts using data source ranking alone. Combining these steps within an open chemistry resource provides a freely available software tool for structure identification and NTA. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.Using the US EPA’s CompTox Chemistry Dashboard for structure identification a...
Using the US EPA’s CompTox Chemistry Dashboard for structure identification a...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The CompTox Chemicals Dashboard is an open chemistry resource and web-based application containing data for ~900,000 substances. While it pales in comparison to other online resources containing many tens of millions of chemical substances it represents two decades of effort to aggregate and curate chemical data to deliver access to physicochemical properties and environmental fate and transport data, in vitro and in vivo toxicity data and consumer product data for over 500,000 products. Associated with the chemical substance collections are specific lists based on chemical classes (e.g. polychlorinated biphenyls (PCBs)), usage categories (e.g. flame retardants, pesticides), specific environmental classes of interest (e.g. disinfectant by-products) and regulatory lists (e.g. TSCA, Toxics release inventory data). The underlying database expands daily as a result of the efforts of curators who continue to harvest data from peer-reviewed publications, regulatory documents and relevant online databases. The cheminformatics architecture allows for mapping between parent chemicals and related substances including metabolites and environmental degradants. The dashboard has become a valuable resource in the identification of chemical substances in the environment.
High resolution mass spectrometry (HRMS) and non-targeted analysis (NTA) are of increasing interest in chemical forensics for the identification of emerging contaminants and chemical signatures of interest. Our research using HRMS for non-targeted and suspect screening analyses utilizes Advanced Search capabilities including mass and formula-based searches. A specific type of data mapping in the underpinning database, using “MS-Ready” structures, has proven to be a valuable approach for structure identification that links structures that can be identified via HRMS with related substances in the form of salts, and other multi-component mixtures that are available in commerce. These MS-Ready structures have been used as an input set for computational MS-fragmentation to provide a database against which to search experimental data for spectral matching. This presentation will provide an overview of how CompTox Chemicals Dashboard, the underlying data, and how it supports structure identification and non-targeted analysis in chemical forensics. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.
What chemicals constitute the Exposome? Accessing data via the US EPA’s Comp...
What chemicals constitute the Exposome? Accessing data via the US EPA’s Comp...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Identification of unknowns in mass spectrometry based non-targeted analyses (NTA) requires the integration of complementary pieces of data to arrive at a confident, consensus structure. Researchers use chemical reference databases, spectral matching, fragment prediction tools, retention time prediction tools, and a variety of other data to arrive at tentative, probable, and confirmed, if possible, identifications. With the diverse, robust data contained within the US EPA’s CompTox Chemistry Dashboard (https://comptox.epa.gov), the goal of this research is to identify and implement a harmonized identification tool and workflow using previously generated chemistry data. Data has been compiled from product use, functional use prediction models, environmental media occurrence prediction models, and PubMed references, among other sources. We will report on our development of a visualization tool whereby users can visualize the relative contribution of identification-based metrics on a list of candidate structures and observe the greatest likelihood of occurrence. These data and visualization tools support NTA identification via the Dashboard and demonstrate an open, accessible tool for all users of HRMS data. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.Structure identification by Mass Spectrometry Non-Targeted Analysis using the...
Structure identification by Mass Spectrometry Non-Targeted Analysis using the...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The U.S. Environmental Protection Agency (EPA) Computational Toxicology Program utilizes computational and data-driven approaches that integrate chemistry, exposure and biological data to help characterize potential risks from chemical exposure. The National Center for Computational Toxicology (NCCT) has measured, assembled and delivered an enormous quantity and diversity of data for the environmental sciences, including high-throughput in vitro screening data, in vivo and functional use data, exposure models and chemical databases with associated properties. The CompTox Chemicals Dashboard website provides access to data associated with ~900,000 chemical substances. New data are added on an ongoing basis, including the registration of new and emerging chemicals, data extracted from the literature, chemicals studied in our labs, and data of interest to specific research projects at the EPA. Hazard and exposure data have been assembled from a large number of public databases and as a result the dashboard surfaces hundreds of thousands of data points. Other data includes experimental and predicted physicochemical property data, in vitro bioassay data for over 4000 chemicals and ~1500 assays, and millions of chemical identifiers (names and CAS Registry Numbers) to facilitate searching. Other integrated modules include an interactive read-across module, real-time physicochemical and toxicity endpoint prediction and an integrated search to PubMed. This presentation will provide an overview of the CompTox Chemicals Dashboard and how it has developed into an integrated data hub for environmental data. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.US-EPA Chemicals Dashboard – an integrated data hub for environmental science
US-EPA Chemicals Dashboard – an integrated data hub for environmental scienceUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The EPA Comptox Chemistry Dashboard is a web-based application providing access to a set of data resources provided by the National Center of Computational Toxicology. Sitting on a foundation of chemistry data for ~750,000 chemical substances the application integrates bioassay screening results, physicochemical and toxicological endpoints (both experimental and predicted) and consumer product and functional use data. By integrating a series of other EPA and public databases (e.g. ECOTOX, the EPA Substance Registry Service, EPA’s ChemView and PubChem), the dashboard provides a hub for connecting to other releases of value to environmental scientists and toxicologists. The underpinning architecture has been developed in a manner allowing for the release of the dashboard as a public resource, as well as for delivering applications used inside confidential business information environments. These applications are being assessed for potential applications to support risk decisions. This presentation will provide an overview of the dashboard focusing specifically on the most recent functionality supporting deeper integration to the ToxCast bioassay data and exposure data and predictions available via the dashboard. This abstract does not reflect U.S. EPA policy.Bringing it all together: A Web-based Database for Chemical and Biological Da...
Bringing it all together: A Web-based Database for Chemical and Biological Da...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Web-based technologies coupled with a drive for improved communication between scientists have resulted in the proliferation of scientific opinion, data and knowledge at an ever-increasing rate. The increasing array of chemistry-related computer-based resources now available provides chemists with a direct path to the discovery of information, once previously accessed via library services and limited to commercial and costly resources. We propose that preclinical absorption, distribution, metabolism, excretion and toxicity data as well as pharmacokinetic properties from studies published in the literature (which use animal or human tissues in vitro or from in vivo studies) are precompetitive in nature and should be freely available on the web. This could be made possible by curating the literature and patents, data donations from pharmaceutical companies and by expanding the currently freely available ChemSpider database of over 21 million molecules with physicochemical properties. This will require linkage to PubMed, PubChem and Wikipedia as well as other frequently used public databases that are currently used, mining the full text publications to extract the pertinent experimental data. These data will need to be extracted using automated and manual methods, cleaned and then published to the ChemSpider or other database such that it will be freely available to the biomedical research and clinical communities. The value of the data being accessible will improve development of drug molecules with good ADME/Tox properties, facilitate computational model building for these properties and enable researchers to not repeat the failures of past drug discovery studies.Precompetitive preclinical ADME/tox data and set it free on the web to facili...
Precompetitive preclinical ADME/tox data and set it free on the web to facili...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The U.S. Environmental Protection Agency (EPA) Computational Toxicology Program integrates advances in biology, chemistry, and computer science to help prioritize chemicals for further research based on potential human health risks. This involves computational and data-driven approaches that integrate chemistry, exposure and biological data. The National Center for Computational Toxicology (NCCT) has measured, assembled and delivered an enormous quantity and diversity of data for the environmental sciences, including high-throughput in vitro screening data, in vivo and functional use data, exposure models and chemical databases with associated properties. The CompTox Chemicals Dashboard is a web-based application providing access to data associated with ~~875,000 chemical substances. New data are continuously added to the database on an ongoing basis, along with registration of new and emerging chemicals. This includes data extracted from the literature, identified by our analytical labs, and otherwise of interest to support specific research projects to the agency. By adding these data, with their associated chemical identifiers (names and CAS Registry Numbers), the dashboard uses linking approaches to allow for automated searching of PubMed, Google Scholar and an array of public databases. This presentation will provide an overview of the CompTox Chemicals Dashboard, how it has developed into an integrated data hub for environmental data, and how it can be used for the analysis of emerging chemicals in terms of sourcing related chemicals of interest, and deriving read-across as well as QSAR predictions in real time. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.The EPA Comptox Chemicals Dashboard as a Data Integration Hub for Environment...
The EPA Comptox Chemicals Dashboard as a Data Integration Hub for Environment...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Researchers at EPA’s National Center for Computational Toxicology integrate advances in biology, chemistry, and computer science to examine the toxicity of chemicals and help prioritize chemicals for further research based on potential human health risks. The goal of this research program is to quickly evaluate thousands of chemicals, but at a much reduced cost and shorter time frame relative to traditional approaches. The data generated by the Center includes characterization of thousands of chemicals across hundreds of high-throughput screening assays, consumer use and production information, pharmacokinetic properties, literature data, physical-chemical properties as well as the predictive computational modeling of toxicity and exposure. We have developed a number of databases and applications to deliver the data to the public, academic community, industry stakeholders, and regulators. This presentation will provide an overview of our work to develop an architecture that integrates diverse large-scale data from the chemical and biological domains, our approaches to disseminate these data, and the delivery of models supporting predictive computational toxicology. In particular, this presentation will review our new CompTox Chemistry Dashboard and the developing architecture to support real-time property and toxicity endpoint prediction. This abstract does not reflect U.S. EPA policy.New developments in delivering public access to data from the National Center...
New developments in delivering public access to data from the National Center...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
This presentation was made to the University of North Carolina in Chapel Hill on 9/20/21. The presentation was a general introduction to cheminformatics prior to how to navigate the Dashboard.
• An introduction to the dashboard
• Substances vs structures
• Structure formats for data exchange and connectivity (SMILES, InChIs, molfiles)
• Identifiers – CASRN, chemical names, systematic names
• Data curation approaches: substance-structure ambiguity
• ChemReg: substance registration
• Data gathering for systematic reviews
• Curated lists
• Properties/Fate and Transport
• Access to Exposure Data
• Hazard data in the dashboard – ToxVal data (sourced from >40 databases, >50,000 chemicals, >900,000 data points)
• The Executive Summary of data
• Single chemical searches vs Batch searches
Introduction to Cheminformatics: Accessing data through the CompTox Chemicals...
Introduction to Cheminformatics: Accessing data through the CompTox Chemicals...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The EPA’s CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard) is a publicly accessible website providing access to data for ~770,000 chemical substances, the majority of these represented as chemical structures. The web application delivers a wide array of computed and measured physicochemical properties, in vitro high-throughput screening data and in vivo toxicity data, product use information extracted from safety data sheets, and integrated chemical linkages to a growing list of literature, toxicology, and analytical chemistry websites. The application provides access to segregated lists of chemicals that are of specific interest to relevant stakeholders, including Per- & Polyfluoroalkyl Substances (PFAS) containing thousands of chemicals. A procured testing library of hundreds of PFAS chemicals annotated into chemical categories has been integrated into the dashboard with a number of resulting benefits: a searchable database of chemical properties, with hazard and exposure predictions, and links to the open literature. Several specific search types have been developed to directly support the mass spectrometry non-targeted screening community, enabling cohesive workflows to support data generation for the detection and assessment of environmental exposures to chemicals contained within DSSTox. This presentation will provide an overview of the dashboard, the ongoing expansion of the PFAS chemical library, with associated categorization, and new physicochemical property and environmental fate and transport QSAR prediction models developed for these chemicals. The application of the dashboard to support mass spectrometry non-targeted analysis studies for the identification of PFAS chemicals will also be reviewed. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency. The US-EPA CompTox Chemicals Dashboard – an information hub for over five tho...
The US-EPA CompTox Chemicals Dashboard – an information hub for over five tho...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
This presentation was given at the College of Textiles at North Carolina State University in Raleigh in January 2017. This presentation was to an honors class to help them understand how social media tools such as LinkedIn, ResearchGate, Academia.edu etc could be useful for early career professionals and students.Social Networking Tools for Scientists and Building an Online Profile
Social Networking Tools for Scientists and Building an Online ProfileUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
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High resolution mass spectrometry (HRMS) and non-targeted analysis (NTA) are utilized to identify emerging contaminants and chemical signatures of interest detected in various media. At the US Environmental Protection Agency the CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard) is an open chemistry resource and web-based application containing data for ~900,000 substances and supports non-targeted and suspect screening analyses. Searching functionality includes identifier searches (e.g. systematic names, trade names and CAS Registry Numbers), mass and formula-based searches and prototype developments include combined substructure-mass/formula searches and searching experimental mass spectral data against predicted fragmentation spectra. A specific type of data mapping in the database uses “MS-Ready” structures, a way to process all registered substances to separate multi-component chemicals into their individual components, removal of stereochemical bonds and desalting and neutralization. This MS-Ready processing supports batch-searching using either mass or formulae to identify candidate chemicals and their mapped substances. A number of chemical lists (https://comptox.epa.gov/dashboard/chemical_lists) have also been developed to support the identification of chemicals related to agrochemistry, specifically pesticides (both active and inert constituents), insecticides and their metabolites and environmental breakdown products). This presentation will provide an overview of how the CompTox Chemicals Dashboard supports mass spectrometry based structure identification and non-targeted analysis of chemicals in agrochemistry. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.Structure identification approaches using the EPA CompTox Chemicals Dashboard...
Structure identification approaches using the EPA CompTox Chemicals Dashboard...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
EPA’s National Center for Computational Toxicology is developing automated workflows for curating large databases and providing accurate linkages of data to chemical structures, exposure and hazard information. The data are being made available via the EPA’s CompTox Chemistry Dashboard (https://comptox.epa.gov/dashboard), a publicly accessible website providing access to data for almost 760,000 chemical substances, the majority of these represented as chemical structures. The web application delivers a wide array of computed and measured physicochemical properties, in vitro high-throughput screening data and in vivo toxicity data as well as integrated chemical linkages to a growing list of literature, toxicology, and analytical chemistry websites. In addition, several specific search types are in development to directly support the mass spectroscopy non-targeted screening community, who are generating important data for detecting and assessing environmental exposures to chemicals contained within DSSTox. The application provides access to segregated lists of chemicals that are of specific interests to relevant stakeholders including, for example, scientists interested in algal toxins and hydraulic fracturing chemicals. This presentation will provide an overview of the challenges associated with the curation of data from EPA’s December 2016 Hydraulic Fracturing Drinking Water Assessment Report that represented chemicals reported to be used in hydraulic fracturing fluids and those found in produced water. The data have been integrated into the dashboard with a number of resulting benefits: a searchable database of chemical properties, with hazard and exposure predictions, and open literature. The application of the dashboard to support mass spectrometry non-targeted analysis studies will also be reviewed. This abstract does not reflect U.S. EPA policy.Accessing information for chemicals in hydraulic fracturing fluids using the ...
Accessing information for chemicals in hydraulic fracturing fluids using the ...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The U.S. Environmental Protection Agency (EPA) Computational Toxicology Program utilizes computational and data-driven approaches that integrate chemistry, exposure and biological data to help characterize potential risks from chemical exposure. The National Center for Computational Toxicology (NCCT) has measured, assembled and delivered an enormous quantity and diversity of data for the environmental sciences, including high-throughput in vitro screening data, in vivo and functional use data, exposure models and chemical databases with associated properties. The CompTox Chemicals Dashboard website provides access to data associated with ~900,000 chemical substances. New data are added on an ongoing basis, including the registration of new and emerging chemicals, data extracted from the literature, chemicals studied in our labs, and data of interest to specific research projects at the EPA. Hazard and exposure data have been assembled from a large number of public databases and as a result the dashboard surfaces hundreds of thousands of data points. Other data includes experimental and predicted physicochemical property data, in vitro bioassay data and millions of chemical identifiers (names and CAS Registry Numbers) to facilitate searching. Other integrated modules include real-time physicochemical and toxicity endpoint prediction and an integrated search to PubMed. This presentation will provide an overview of the CompTox Chemicals Dashboard and how it has developed into an integrated data hub for environmental data. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.US-EPA Chemicals Dashboard – an integrated data hub for environmental science
US-EPA Chemicals Dashboard – an integrated data hub for environmental scienceUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Presentation for Texas A&M Superfund Research Center virtual learning series, Big Data in Environmental Science and Toxicology. More details at https://superfund.tamu.edu/big-data-session-1-july-14-2021/How to place your research questions or results into the context of the "Lega...
How to place your research questions or results into the context of the "Lega...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The US EPA CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard) is a web-based application providing access to ~875,000 chemical substances and diverse data types including physicochemical property, toxicity and EPA’s ToxCast data. This presentation provided a live demo of the application and its benefits to members of ACS AGRO.EPA CompTox Chemicals Dashboard as a Data Integration Hub for Environmental C...
EPA CompTox Chemicals Dashboard as a Data Integration Hub for Environmental C...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Non-targeted and suspect screening studies using high resolution mass spectrometry (HRMS) have revolutionized the detection of chemicals in complex matrices. However, data processing remains challenging due to the vast number of chemicals detected in samples, software and computational requirements of data processing, and inherent uncertainty in confidently identifying chemicals from candidate lists. The US EPA has developed functionality within the CompTox Chemicals Dashboard (https://comptox.epa.gov) to address challenges related to data processing and analysis in HRMS. These tools include the generation of “MS-Ready” structures to optimize database searching, retention time prediction for candidate reduction, consensus ranking using chemical metadata, and in silico MS/MS fragmentation prediction for spectral matching. Combining these tools into a comprehensive workflow improves certainty in candidate identification. This presentation will introduce the tools and combined workflow, including visualization and access via the CompTox Chemicals Dashboard. These tools, data, and visualization approaches within an open chemistry resource provides a publicly available software tool to support structure identification and non-targeted analyses. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.Chemical identification of unknowns in high resolution mass spectrometry usin...
Chemical identification of unknowns in high resolution mass spectrometry usin...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
High resolution mass spectrometry (HRMS) and non-targeted analysis (NTA) are advancing the identification of emerging contaminants in environmental matrices, improving the means by which exposure analyses can be conducted. However, confidence in structure identification of unknowns in NTA presents challenges to analytical chemists. Structure identification requires integration of complementary data types such as reference databases, fragmentation prediction tools, and retention time prediction models. The goal of this research is to optimize and implement structure identification functionality within the US EPA’s CompTox Chemistry Dashboard, an open chemistry resource and web application containing data for ~760,000 substances. Rank-ordering the number of sources associated with chemical records within the Dashboard (Data Source Ranking) improves the identification of unknowns by bringing the most likely candidate structures to the top of a search results list. Database searching has been further optimized with the generation of MS-Ready Structures. MS-Ready structures are de-salted, stripped of stereochemistry, and mixture separated to replicate the form of a chemical observed via HRMS. Functionality to conduct batch searching of molecular formulae and monoisotopic masses was designed and released to improve searching efforts. Finally, a scoring-based identification scheme was developed, optimized, and surfaced via the Dashboard using multiple data streams contained within the database underlying the Dashboard. The scoring-based identification scheme improved the identification of unknowns over previous efforts using data source ranking alone. Combining these steps within an open chemistry resource provides a freely available software tool for structure identification and NTA. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.Using the US EPA’s CompTox Chemistry Dashboard for structure identification a...
Using the US EPA’s CompTox Chemistry Dashboard for structure identification a...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The CompTox Chemicals Dashboard is an open chemistry resource and web-based application containing data for ~900,000 substances. While it pales in comparison to other online resources containing many tens of millions of chemical substances it represents two decades of effort to aggregate and curate chemical data to deliver access to physicochemical properties and environmental fate and transport data, in vitro and in vivo toxicity data and consumer product data for over 500,000 products. Associated with the chemical substance collections are specific lists based on chemical classes (e.g. polychlorinated biphenyls (PCBs)), usage categories (e.g. flame retardants, pesticides), specific environmental classes of interest (e.g. disinfectant by-products) and regulatory lists (e.g. TSCA, Toxics release inventory data). The underlying database expands daily as a result of the efforts of curators who continue to harvest data from peer-reviewed publications, regulatory documents and relevant online databases. The cheminformatics architecture allows for mapping between parent chemicals and related substances including metabolites and environmental degradants. The dashboard has become a valuable resource in the identification of chemical substances in the environment.
High resolution mass spectrometry (HRMS) and non-targeted analysis (NTA) are of increasing interest in chemical forensics for the identification of emerging contaminants and chemical signatures of interest. Our research using HRMS for non-targeted and suspect screening analyses utilizes Advanced Search capabilities including mass and formula-based searches. A specific type of data mapping in the underpinning database, using “MS-Ready” structures, has proven to be a valuable approach for structure identification that links structures that can be identified via HRMS with related substances in the form of salts, and other multi-component mixtures that are available in commerce. These MS-Ready structures have been used as an input set for computational MS-fragmentation to provide a database against which to search experimental data for spectral matching. This presentation will provide an overview of how CompTox Chemicals Dashboard, the underlying data, and how it supports structure identification and non-targeted analysis in chemical forensics. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.
What chemicals constitute the Exposome? Accessing data via the US EPA’s Comp...
What chemicals constitute the Exposome? Accessing data via the US EPA’s Comp...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Identification of unknowns in mass spectrometry based non-targeted analyses (NTA) requires the integration of complementary pieces of data to arrive at a confident, consensus structure. Researchers use chemical reference databases, spectral matching, fragment prediction tools, retention time prediction tools, and a variety of other data to arrive at tentative, probable, and confirmed, if possible, identifications. With the diverse, robust data contained within the US EPA’s CompTox Chemistry Dashboard (https://comptox.epa.gov), the goal of this research is to identify and implement a harmonized identification tool and workflow using previously generated chemistry data. Data has been compiled from product use, functional use prediction models, environmental media occurrence prediction models, and PubMed references, among other sources. We will report on our development of a visualization tool whereby users can visualize the relative contribution of identification-based metrics on a list of candidate structures and observe the greatest likelihood of occurrence. These data and visualization tools support NTA identification via the Dashboard and demonstrate an open, accessible tool for all users of HRMS data. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.Structure identification by Mass Spectrometry Non-Targeted Analysis using the...
Structure identification by Mass Spectrometry Non-Targeted Analysis using the...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The U.S. Environmental Protection Agency (EPA) Computational Toxicology Program utilizes computational and data-driven approaches that integrate chemistry, exposure and biological data to help characterize potential risks from chemical exposure. The National Center for Computational Toxicology (NCCT) has measured, assembled and delivered an enormous quantity and diversity of data for the environmental sciences, including high-throughput in vitro screening data, in vivo and functional use data, exposure models and chemical databases with associated properties. The CompTox Chemicals Dashboard website provides access to data associated with ~900,000 chemical substances. New data are added on an ongoing basis, including the registration of new and emerging chemicals, data extracted from the literature, chemicals studied in our labs, and data of interest to specific research projects at the EPA. Hazard and exposure data have been assembled from a large number of public databases and as a result the dashboard surfaces hundreds of thousands of data points. Other data includes experimental and predicted physicochemical property data, in vitro bioassay data for over 4000 chemicals and ~1500 assays, and millions of chemical identifiers (names and CAS Registry Numbers) to facilitate searching. Other integrated modules include an interactive read-across module, real-time physicochemical and toxicity endpoint prediction and an integrated search to PubMed. This presentation will provide an overview of the CompTox Chemicals Dashboard and how it has developed into an integrated data hub for environmental data. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.US-EPA Chemicals Dashboard – an integrated data hub for environmental science
US-EPA Chemicals Dashboard – an integrated data hub for environmental scienceUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The EPA Comptox Chemistry Dashboard is a web-based application providing access to a set of data resources provided by the National Center of Computational Toxicology. Sitting on a foundation of chemistry data for ~750,000 chemical substances the application integrates bioassay screening results, physicochemical and toxicological endpoints (both experimental and predicted) and consumer product and functional use data. By integrating a series of other EPA and public databases (e.g. ECOTOX, the EPA Substance Registry Service, EPA’s ChemView and PubChem), the dashboard provides a hub for connecting to other releases of value to environmental scientists and toxicologists. The underpinning architecture has been developed in a manner allowing for the release of the dashboard as a public resource, as well as for delivering applications used inside confidential business information environments. These applications are being assessed for potential applications to support risk decisions. This presentation will provide an overview of the dashboard focusing specifically on the most recent functionality supporting deeper integration to the ToxCast bioassay data and exposure data and predictions available via the dashboard. This abstract does not reflect U.S. EPA policy.Bringing it all together: A Web-based Database for Chemical and Biological Da...
Bringing it all together: A Web-based Database for Chemical and Biological Da...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Web-based technologies coupled with a drive for improved communication between scientists have resulted in the proliferation of scientific opinion, data and knowledge at an ever-increasing rate. The increasing array of chemistry-related computer-based resources now available provides chemists with a direct path to the discovery of information, once previously accessed via library services and limited to commercial and costly resources. We propose that preclinical absorption, distribution, metabolism, excretion and toxicity data as well as pharmacokinetic properties from studies published in the literature (which use animal or human tissues in vitro or from in vivo studies) are precompetitive in nature and should be freely available on the web. This could be made possible by curating the literature and patents, data donations from pharmaceutical companies and by expanding the currently freely available ChemSpider database of over 21 million molecules with physicochemical properties. This will require linkage to PubMed, PubChem and Wikipedia as well as other frequently used public databases that are currently used, mining the full text publications to extract the pertinent experimental data. These data will need to be extracted using automated and manual methods, cleaned and then published to the ChemSpider or other database such that it will be freely available to the biomedical research and clinical communities. The value of the data being accessible will improve development of drug molecules with good ADME/Tox properties, facilitate computational model building for these properties and enable researchers to not repeat the failures of past drug discovery studies.Precompetitive preclinical ADME/tox data and set it free on the web to facili...
Precompetitive preclinical ADME/tox data and set it free on the web to facili...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The U.S. Environmental Protection Agency (EPA) Computational Toxicology Program integrates advances in biology, chemistry, and computer science to help prioritize chemicals for further research based on potential human health risks. This involves computational and data-driven approaches that integrate chemistry, exposure and biological data. The National Center for Computational Toxicology (NCCT) has measured, assembled and delivered an enormous quantity and diversity of data for the environmental sciences, including high-throughput in vitro screening data, in vivo and functional use data, exposure models and chemical databases with associated properties. The CompTox Chemicals Dashboard is a web-based application providing access to data associated with ~~875,000 chemical substances. New data are continuously added to the database on an ongoing basis, along with registration of new and emerging chemicals. This includes data extracted from the literature, identified by our analytical labs, and otherwise of interest to support specific research projects to the agency. By adding these data, with their associated chemical identifiers (names and CAS Registry Numbers), the dashboard uses linking approaches to allow for automated searching of PubMed, Google Scholar and an array of public databases. This presentation will provide an overview of the CompTox Chemicals Dashboard, how it has developed into an integrated data hub for environmental data, and how it can be used for the analysis of emerging chemicals in terms of sourcing related chemicals of interest, and deriving read-across as well as QSAR predictions in real time. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.The EPA Comptox Chemicals Dashboard as a Data Integration Hub for Environment...
The EPA Comptox Chemicals Dashboard as a Data Integration Hub for Environment...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Researchers at EPA’s National Center for Computational Toxicology integrate advances in biology, chemistry, and computer science to examine the toxicity of chemicals and help prioritize chemicals for further research based on potential human health risks. The goal of this research program is to quickly evaluate thousands of chemicals, but at a much reduced cost and shorter time frame relative to traditional approaches. The data generated by the Center includes characterization of thousands of chemicals across hundreds of high-throughput screening assays, consumer use and production information, pharmacokinetic properties, literature data, physical-chemical properties as well as the predictive computational modeling of toxicity and exposure. We have developed a number of databases and applications to deliver the data to the public, academic community, industry stakeholders, and regulators. This presentation will provide an overview of our work to develop an architecture that integrates diverse large-scale data from the chemical and biological domains, our approaches to disseminate these data, and the delivery of models supporting predictive computational toxicology. In particular, this presentation will review our new CompTox Chemistry Dashboard and the developing architecture to support real-time property and toxicity endpoint prediction. This abstract does not reflect U.S. EPA policy.New developments in delivering public access to data from the National Center...
New developments in delivering public access to data from the National Center...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
This presentation was made to the University of North Carolina in Chapel Hill on 9/20/21. The presentation was a general introduction to cheminformatics prior to how to navigate the Dashboard.
• An introduction to the dashboard
• Substances vs structures
• Structure formats for data exchange and connectivity (SMILES, InChIs, molfiles)
• Identifiers – CASRN, chemical names, systematic names
• Data curation approaches: substance-structure ambiguity
• ChemReg: substance registration
• Data gathering for systematic reviews
• Curated lists
• Properties/Fate and Transport
• Access to Exposure Data
• Hazard data in the dashboard – ToxVal data (sourced from >40 databases, >50,000 chemicals, >900,000 data points)
• The Executive Summary of data
• Single chemical searches vs Batch searches
Introduction to Cheminformatics: Accessing data through the CompTox Chemicals...
Introduction to Cheminformatics: Accessing data through the CompTox Chemicals...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The EPA’s CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard) is a publicly accessible website providing access to data for ~770,000 chemical substances, the majority of these represented as chemical structures. The web application delivers a wide array of computed and measured physicochemical properties, in vitro high-throughput screening data and in vivo toxicity data, product use information extracted from safety data sheets, and integrated chemical linkages to a growing list of literature, toxicology, and analytical chemistry websites. The application provides access to segregated lists of chemicals that are of specific interest to relevant stakeholders, including Per- & Polyfluoroalkyl Substances (PFAS) containing thousands of chemicals. A procured testing library of hundreds of PFAS chemicals annotated into chemical categories has been integrated into the dashboard with a number of resulting benefits: a searchable database of chemical properties, with hazard and exposure predictions, and links to the open literature. Several specific search types have been developed to directly support the mass spectrometry non-targeted screening community, enabling cohesive workflows to support data generation for the detection and assessment of environmental exposures to chemicals contained within DSSTox. This presentation will provide an overview of the dashboard, the ongoing expansion of the PFAS chemical library, with associated categorization, and new physicochemical property and environmental fate and transport QSAR prediction models developed for these chemicals. The application of the dashboard to support mass spectrometry non-targeted analysis studies for the identification of PFAS chemicals will also be reviewed. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency. The US-EPA CompTox Chemicals Dashboard – an information hub for over five tho...
The US-EPA CompTox Chemicals Dashboard – an information hub for over five tho...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Was ist angesagt? (20)
Structure identification approaches using the EPA CompTox Chemicals Dashboard...
Structure identification approaches using the EPA CompTox Chemicals Dashboard...
Accessing information for chemicals in hydraulic fracturing fluids using the ...
Accessing information for chemicals in hydraulic fracturing fluids using the ...
US-EPA Chemicals Dashboard – an integrated data hub for environmental science
US-EPA Chemicals Dashboard – an integrated data hub for environmental science
How to place your research questions or results into the context of the "Lega...
How to place your research questions or results into the context of the "Lega...
EPA CompTox Chemicals Dashboard as a Data Integration Hub for Environmental C...
EPA CompTox Chemicals Dashboard as a Data Integration Hub for Environmental C...
Chemical identification of unknowns in high resolution mass spectrometry usin...
Chemical identification of unknowns in high resolution mass spectrometry usin...
Using the US EPA’s CompTox Chemistry Dashboard for structure identification a...
Using the US EPA’s CompTox Chemistry Dashboard for structure identification a...
What chemicals constitute the Exposome? Accessing data via the US EPA’s Comp...
What chemicals constitute the Exposome? Accessing data via the US EPA’s Comp...
Structure identification by Mass Spectrometry Non-Targeted Analysis using the...
Structure identification by Mass Spectrometry Non-Targeted Analysis using the...
US-EPA Chemicals Dashboard – an integrated data hub for environmental science
US-EPA Chemicals Dashboard – an integrated data hub for environmental science
Bringing it all together: A Web-based Database for Chemical and Biological Da...
Bringing it all together: A Web-based Database for Chemical and Biological Da...
General Concepts in QSAR for Using the QSAR Application Toolbox Part 3
General Concepts in QSAR for Using the QSAR Application Toolbox Part 3
Precompetitive preclinical ADME/tox data and set it free on the web to facili...
Precompetitive preclinical ADME/tox data and set it free on the web to facili...
The EPA Comptox Chemicals Dashboard as a Data Integration Hub for Environment...
The EPA Comptox Chemicals Dashboard as a Data Integration Hub for Environment...
New developments in delivering public access to data from the National Center...
New developments in delivering public access to data from the National Center...
Introduction to Cheminformatics: Accessing data through the CompTox Chemicals...
Introduction to Cheminformatics: Accessing data through the CompTox Chemicals...
The US-EPA CompTox Chemicals Dashboard – an information hub for over five tho...
The US-EPA CompTox Chemicals Dashboard – an information hub for over five tho...
Andere mochten auch
This presentation was given at the College of Textiles at North Carolina State University in Raleigh in January 2017. This presentation was to an honors class to help them understand how social media tools such as LinkedIn, ResearchGate, Academia.edu etc could be useful for early career professionals and students.Social Networking Tools for Scientists and Building an Online Profile
Social Networking Tools for Scientists and Building an Online ProfileUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Many of us nowadays invest significant amounts of time in sharing our activities and opinions with friends and family via social networking tools such as Facebook, Twitter or other related websites. However, despite the availability of many platforms for scientists to connect and share with their peers in the scientific community the majority do not make use of these tools, despite their promise and potential impact and influence on our careers. We are already being indexed and exposed on the internet via our publications, presentations and data and new “AltMetric scores” are being assigned to scientific publications as measures of popularity and, supposedly, of impact. We now have even more ways to contribute to science, to annotate and curate data, to “publish” in new ways, and many of these activities are as part of a growing crowdsourcing network. This presentation provides an overview of the various types of networking and collaborative sites available to scientists and ways to expose your scientific activities online. It will discuss the new world of AltMetrics that is in an explosive growth curve and will help you understand how to influence and leverage some of these new measures. Participating online, whether it be simply for career advancement or for wider exposure of your research, there are now a series of web applications that can provide a great opportunity to develop a scientific profile within the community.Building an Online Profile: Social Networking and Amplification Tools for Sc...
Building an Online Profile: Social Networking and Amplification Tools for Sc...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
There is a growing need for rapid chemical screening and prioritization to inform regulatory decision-making on thousands of chemicals in the environment. We have previously used high-resolution mass spectrometry to examine household vacuum dust samples using liquid chromatography time-of-flight mass spectrometry (LC-TOF/MS). Using a combination of exact mass, isotope distribution, and isotope spacing, molecular features were matched with a list of chemical formulas from the EPA’s Distributed Structure-Searchable Toxicity (DSSTox) database. This has further developed our understanding of how openly available chemical databases, together with the appropriate searches, could be used for the purpose of compound identification. We report here on the utility of the EPA’s iCSS Chemistry Dashboard for the purpose of compound identification using searches against a database of over 720,000 chemicals. We also examine the benefits of QSAR prediction for the purpose of retention time prediction to allow for alignment of both chromatographic and mass spectral properties. This abstract does not reflect U.S. EPA policy.Environmental Chemistry Compound Identification Using High Resolution Mass Sp...
Environmental Chemistry Compound Identification Using High Resolution Mass Sp...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Many of us nowadays invest significant amounts of time in sharing our activities and opinions with friends and family via social networking tools such as Facebook, Twitter or other related websites. However, despite the availability of many platforms for scientists to connect and share with their peers in the scientific community the majority do not make use of these tools, despite their promise and potential impact and influence on our careers. We are already being indexed and exposed on the internet via our publications, presentations and data and new “AltMetric scores” are being assigned to scientific publications as measures of popularity and, supposedly, of impact. We now have even more ways to contribute to science, to annotate and curate data, to “publish” in new ways, and many of these activities are as part of a growing crowdsourcing network. This presentation provides an overview of the various types of networking and collaborative sites available to scientists and ways to expose your scientific activities online. It will discuss the new world of AltMetrics that is in an explosive growth curve and will help you understand how to influence and leverage some of these new measures. Participating online, whether it be simply for career advancement or for wider exposure of your research, there are now a series of web applications that can provide a great opportunity to develop a scientific profile within the community.Building an Online Profile Using Social Networking and Amplification Tools fo...
Building an Online Profile Using Social Networking and Amplification Tools fo...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
There are tens of thousands of man-made chemicals to which humans are exposed, but only a fraction of these have the extensive in vivo toxicity data used in most traditional risk assessments. This lack of data, coupled with concerns about testing costs, are driving the development of new methods for assessing the risk of toxicity.
This presentation by Dr. Richard Judson reviewed methods being used at the U.S. EPA to use zebrafish as an in vivo model of vertebrate developmental toxicity and build in vitro to in vivo models using human assays.
EPA is committed to sound science, and we are proud to have some of the world's best scientists, many of whom are internationally recognized as leaders in their fields. Not only are EPA's scientific experts vital to achieving our mission, but they are dedicated to sharing knowledge and contributing to their the scientific communities, which helps further advance the science that protects human health and the environment. Part of this includes giving presentations to other members of the scientific community. We have posted some of these presentations here so that more people have access.
Learn more about Dr. Richard Judson - https://www.epa.gov/sciencematters/meet-epa-researcher-richard-judson
Learn more about EPA's Chemical Safety Research - https://www.epa.gov/chemical-research Using Computational Toxicology to Enable Risk-Based Chemical Safety Decision ...
Using Computational Toxicology to Enable Risk-Based Chemical Safety Decision ...U.S. EPA Office of Research and Development
Andere mochten auch (20)
Social Networking Tools for Scientists and Building an Online Profile
Social Networking Tools for Scientists and Building an Online Profile
Building an Online Profile: Social Networking and Amplification Tools for Sc...
Building an Online Profile: Social Networking and Amplification Tools for Sc...
Environmental Chemistry Compound Identification Using High Resolution Mass Sp...
Environmental Chemistry Compound Identification Using High Resolution Mass Sp...
Building an Online Profile Using Social Networking and Amplification Tools fo...
Building an Online Profile Using Social Networking and Amplification Tools fo...
Using Computational Toxicology to Enable Risk-Based Chemical Safety Decision ...
Using Computational Toxicology to Enable Risk-Based Chemical Safety Decision ...
Fundamentals Of Genetic Toxicology In The Pharmaceutical Industry Sept 2010
Fundamentals Of Genetic Toxicology In The Pharmaceutical Industry Sept 2010
3 Things Every Sales Team Needs to Be Thinking About in 2017
3 Things Every Sales Team Needs to Be Thinking About in 2017
EDRM Australia 2017: (Electronic Document and Records Management)
EDRM Australia 2017: (Electronic Document and Records Management)
10 Things You Didn’t Know About Mobile Email from Litmus & HubSpot
10 Things You Didn’t Know About Mobile Email from Litmus & HubSpot
Modern Prospecting Techniques for Connecting with Prospects (from Sales Hacke...
Modern Prospecting Techniques for Connecting with Prospects (from Sales Hacke...
Ähnlich wie The EPA Comptox Chemistry Dashboard: A Web-Based Data Integration Hub for Toxicology Data
The iCSS CompTox Chemistry Dashboard is a publicly accessible dashboard provided by the National Center for Computation Toxicology at the US-EPA. It serves a number of purposes, including providing a chemistry database underpinning many of our public-facing projects (e.g. ToxCast and ExpoCast). The available data and searches provide a valuable path to structure identification using mass spectrometry as the source data. With an underlying database of over 720,000 chemicals, the dashboard has already been used to assist in identifying chemicals present in house dust. This poster reviews the benefits of the EPA’s platform and underlying algorithms used for the purpose of compound identification using high-resolution mass spectrometry data. Standard approaches for both mass and formula lookup are available but the dashboard delivers a novel approach for hit ranking based on functional use of the chemicals. The focus on high-quality data, novel ranking approaches and integration to other resources of value to mass spectrometrists makes the CompTox Dashboard a valuable resource for the identification of environmental chemicals. This abstract does not reflect U.S. EPA policy.Structure Identification Using High Resolution Mass Spectrometry Data and the...
Structure Identification Using High Resolution Mass Spectrometry Data and the...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
High resolution mass spectrometry (HRMS) and non-targeted analysis (NTA) are advancing the identification of emerging contaminants in environmental matrices, improving the means by which exposure analyses can be conducted. However, confidence in structure identification of unknowns in NTA presents challenges to analytical chemists. Structure identification requires integration of complementary data types such as reference databases (either commercial or open databases), fragmentation prediction tools, and retention time prediction models. One goal of our research is to optimize and implement structure identification functionality within the US EPA’s CompTox Chemicals Dashboard, an open chemistry resource and web application containing data for ~900,000 substances. Database searching using mass or formula-based inputs has been optimized for structure identification using “MS-Ready Structures”: de-salted, stripped of stereochemistry, and mixture separated to replicate the form of a chemical observed via HRMS. Functionality to conduct batch searching of molecular formulae and monoisotopic masses has also been implemented. While the increasing number of free online databases are of value to support chemical structure verification and elucidation there are known issues regarding data quality and careful data curation is a very necessary part of the development of these resources. This presentation will provide an overview of our latest enhancements to the dashboard to support mass spectrometry, incorporation of specific datasets (e.g., to support breath research (the volatilome) and household dust analysis), and the value of metadata and predicted fragmentation spectral matching to support structure identification. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.The US-EPA CompTox Chemicals Dashboard – an online data integration hub suppo...
The US-EPA CompTox Chemicals Dashboard – an online data integration hub suppo...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Non-targeted analysis (NTA) uses high-resolution mass spectrometry to better understand the identity of a wide variety of chemicals present in environmental samples (and other matrices). However, data processing remains challenging due to the vast number of chemicals detected in samples, software and computational requirements of data processing, and inherent uncertainty in confidently identifying chemicals from candidate lists. Analysis of the resultant mass spectrometry information relies on cheminformatics to identify and rank chemicals and the US EPA has developed functionality within the US-EPA CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard) to address challenges related to this analysis. These tools include the generation of “MS-Ready” structures to optimize database searching, retention time prediction for candidate reduction, consensus ranking using chemical metadata, and in silico MS/MS fragmentation prediction for spectral matching. A number of chemical lists (https://comptox.epa.gov/dashboard/chemical_lists) have also been developed to support specific applications including the identification of chemicals in human breath (i.e., the volatilome), chemicals in human media (e.g., blood, saliva), and in water. Other lists include PFAS (per- and polyfluoroalkyl substances) chemicals and toxins (e.g.. microcystins and cyanotoxins). Combining the synergies of a database containing ~900,000 chemicals with over 200 segregated chemical lists with dashboard search functionality into a comprehensive workflow provides a powerful tool to support NTA. This poster will review how the CompTox Chemicals Dashboard provides a freely available web-based application to support structure identification and NTA and how expansion of the types of data hosted in the database can support different targeted and non-targeted projects. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.Targeted Lists of Chemicals to Support Non-Targeted Analysis via the US-EPA C...
Targeted Lists of Chemicals to Support Non-Targeted Analysis via the US-EPA C...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
As part of our efforts to develop a public platform to provide access to predictive models we have attempted to disentangle the influence of the quality versus quantity of data available to develop and validate QSAR models. Using a thorough manual review of the data underlying the well-known EPI Suite software, we developed automated processes for the validation of the data using a KNIME workflow. This includes: approaches to validate different chemical structure representations (e.g. molfile and SMILES), identifiers (chemical names and registry numbers), and methods to standardize the data into QSAR-consumable formats for modeling. Our efforts to quantify and segregate data into various quality categories has allowed us to thoroughly investigate the resulting models developed from these data slices, as well as allowing us to examine whether or not efforts into the development of large high-quality datasets has the expected pay-off in terms of prediction performance. Machine-learning approaches have been applied to create a series of models that have been used to generate predicted physicochemical and environmental parameters for over 700,000 chemicals. These data are available online via the EPA’s iCSS Chemistry Dashboard. This abstract does not reflect U.S. EPA policy.The EPA Online Prediction Physicochemical Prediction Platform to Support Envi...
The EPA Online Prediction Physicochemical Prediction Platform to Support Envi...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
A presentation given at the 5th Metabolomics of North America webinar on September 8th 2023. Provides an overview of the cheminformatics support provided by the DSSTox database, CompTox Chemicals Dashboard and multiple other web-based applications in development Cheminformatics Support for MS Supporting Exposomics
Cheminformatics Support for MS Supporting ExposomicsUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
In recent years the Center for Computational Toxicology and Exposure at the US Environmental Protection Agency has delivered a number of valuable web-based applications which provide access to a myriad of data types for hundreds of thousands of chemicals. The data include property data, in vivo and in vitro hazard data, exposure data, and numerous other data types of interest to the scientific community. To date the preeminent application delivered by the center is the CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard) which presently delivers data for over 1.2 million chemicals. One aspect of delivering highly functional mature production software systems is the development of proof-of-concept applications to garner community interest in novel ways of interrogating and visualizing data. These tools include the Hazard Profile and Safety Profile modules which integrate publicly available data streams into a web-based interface delivering information regarding nine categories of GHS data (the Globally Harmonized System of Classification and Labeling of Chemicals), details regarding measures of accidental release (including cleanup and disposal), and firefighting measures. This presentation will provide an overview of publicly available proof-of-concept modules and new tools in development delivering access to chemistry-related data to a variety of stakeholders. Specific examples will be provided regarding how data for PFAS chemicals and those chemicals associated with AFFF mixtures can be sourced from the tools. Disclaimer: The views expressed in this article are those of the authors and do not necessarily represent the views or policies of the US EPA.Sourcing chemical hazard and safety data for PFAS chemicals via a US-EPA onli...
Sourcing chemical hazard and safety data for PFAS chemicals via a US-EPA onli...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
As part of its mission the Center for Computational Toxicology and Exposure (CCTE) delivers access to chemicals related data via online Dashboards. The CompTox Chemicals Dashboard (available at https://comptox.epa.gov/dashboard) provides access to >900,000 chemicals and associated data including experimental and predicted property data, in vivo hazard data, in vitro bioactivity data, exposure data, and various other data types. The application provides a set of flexible searches allowing for search, visualization and downloads of the data to the desktop for further interrogation. This presentation will provide an overview of the Dashboard and other proof-of-concept applications that are now publicly available (https://www.epa.gov/chemical-research/cheminformatics). For example, the Hazard Comparison module (shown in the figure below) allows profiling of chemicals based on toxicity types (https://doi.org/10.1007/s10098-019-01795-w). This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.Accessing Environmental Chemistry Data via Data Dashboards
Accessing Environmental Chemistry Data via Data Dashboards US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The US-EPA first delivered the CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard) to the community in 2016 and it has become one of the definitive online resources for sourcing chemical toxicity data. Used by thousands of scientists a day, the stability, uptime and data quality for such a production resource is critical. The assembly of increasingly diverse data types and approaches to interrogating and delivering such data is best investigated by the delivery of proof-of-concept applications for community feedback. This has been achieved by the delivery of the EPA Cheminformatics Modules (https://www.epa.gov/comptox-tools/cheminformatics).
Methods
The Cheminformatics Modules suite of tools is available to the community and delivers novel approaches for the hazard profiling of chemicals, QSAR batch prediction of physiochemical properties and toxicological endpoints, structure alerts based on structure and substructure, and profiling of chemicals using ToxPrint chemotypes using enrichment statistics associated with ToxCast in vitro bioactivity screening. These modules provide access to new capabilities not presently available to users of the Dashboard and enable new analyses for users interested in applications of computational toxicology data and resources.
Results
The Cheminformatics Modules have been used by multiple EPA regional offices, program offices and state offices to source data and perform analyses in terms of alternatives assessment for chlorinated solvents, aggregation of data related to chemicals of emerging concern (e.g., 6PPD and related phenylenediamines) and to support the development of state specific prioritization lists for chemicals. The modules are being used to provide access to data for emergency responders and onsite coordinators and is presently being expanded with safety data sourced from PubChem to provide GHS data, transportation details, and details regarding regulatory screening levels associated with federal and state specific guidelines. The ease of use of the modules has made the harvesting of data faster and easier for a breadth of general stakeholders as screening data for use in potential decision making.
Conclusions
The delivery of chemistry, toxicity, exposure and related data from the US-EPA’s Center for Computational Toxicology and Exposure to the community is facilitated using a number of web-based applications. Proof-of-concept tools provide a means by which to deliver novel search, visualization and data delivery approaches for testing and feedback prior to adding the capabilities into production-level tools.
This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.Proof-of-Concept Publicly Accessible Data Dashboards from the US-EPA.pptx
Proof-of-Concept Publicly Accessible Data Dashboards from the US-EPA.pptxUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
This presentation was given at the conference: "Cheminformatics Resources of U.S. Governmental Organizations" and focuses on the CompTox Chemicals Dashboard and the sharing of our data https://www.fda.gov/news-events/fda-meetings-conferences-and-workshops/cheminformatics-resources-us-governmental-organizations-05092022#event-information Delivering chemical-associated data via EPA web applications
Delivering chemical-associated data via EPA web applicationsUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Mass spectrometry analyses at the US-EPA, especially non-targeted analysis studies, are highly dependent on the cheminformatics efforts which have been underway within the agency for almost a decade. These research efforts have resulted in a rich data infrastructure based on the DSSTox database, data integration approaches based on a structure standardization approach to produce “MS-ready” structures, and a number of supporting data types to facilitate ranking of non-targeted analysis candidates. This presentation will provide an overview of all tools in development and the integrated nature of the applications based on the underlying chemistry data. This includes the development of the underlying chemistry database of >1.2 million chemical substances (DSSTox), approaches to structure standardization to facilitate structure-substance mapping, development of a spectral database of >150,000 spectra for >25,000 chemicals, a database of >3000 analytical methods, prediction models for LCMS amenability, and an application for the profiling of toxicity hazards for batches of chemical substances. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.Cheminformatics tools and chemistry data underpinning mass spectrometry analy...
Cheminformatics tools and chemistry data underpinning mass spectrometry analy...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The EPA CompTox Chemistry Dashboard provides access to data associated with ~760,000 chemical substances. The available data includes experimental and predicted physicochemical properties, environmental fate and transport data, in vivo and in silico toxicity data, in vitro bioassay data, exposure data and a variety of other types of information. The data are under continuous expansion and curation and the experimental data have been used to develop QSAR and QSPR models. A number of these models are available via a web interface so that users can submit a chemical structure and predict properties in real time. The dashboard also provides access to pre-compiled chemical lists and categories, including pesticides, and chemicals detected in the environment via non-targeted mass spectrometry analysis. The data are searchable using chemical identifiers (systematic names, trade names, CAS Registry Numbers), by structure, mass and formula. Batch searches allow for data associated with thousands of chemicals to be obtained in a few seconds, with just a few button clicks, and downloaded to the desktop. This presentation will provide an overview of the Dashboard and its applications to accessing source data associated with agriculturally related chemicals. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.Web-based access to experimental and predicted data for environmental fate, t...
Web-based access to experimental and predicted data for environmental fate, t...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Presentation given at the Federal Environment Symposium on March 28th 2022.
As part of its mission the Center for Computational Toxicology and Exposure (CCTE) delivers access to chemicals related data via online Dashboards. The CompTox Chemicals Dashboard (available at https://comptox.epa.gov/dashboard) provides access to >900,000 chemicals and associated data including experimental and predicted property data, in vivo hazard data, in vitro bioactivity data, exposure data, and various other data types. The application provides a set of flexible searches allowing for search, visualization and downloads of the data to the desktop for further interrogation. This presentation will provide an overview of the Dashboard and other proof-of-concept applications. For example, the Hazard Comparison Dashboard has a module which allows profiling of chemicals based on toxicity types (https://doi.org/10.1007/s10098-019-01795-w). This presentation will also introduce a number of proof-of-concept modules in development. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.Accessing Environmental Chemistry Data via Data Dashboards
Accessing Environmental Chemistry Data via Data DashboardsUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
EPA’s National Center for Computational Toxicology is developing automated workflows for curating large databases within the DSSTox project and for providing accurate linkages of data to chemical structures, exposure, and hazard data. The data are made available via the EPA’s CompTox Chemicals Dashboard1 (https://comptox.epa.gov/dashboard), a publicly accessible website providing access to data for ~875,000 chemical substances, the majority of these represented with chemical structures. The web application delivers a wide array of computed and measured physicochemical properties, in vitro high-throughput screening data and in vivo toxicity data, and linkages to a growing list of literature, toxicology, and analytical chemistry websites. The dashboard version 3:March 2019 release includes support for the invitroDBv3.1 data release2 and includes new functionality to interact with all ToxCast and Tox21 data with the intention of replacing the previously available EDSP21 and ToxCast dashboards. The previous dashboards will be retired in summer 2019.
US-EPA CompTox Chemicals Dashboard: Bioactivity Data for Endocrine Assays
US-EPA CompTox Chemicals Dashboard: Bioactivity Data for Endocrine AssaysUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The CompTox Chemistry Dashboard was developed by the Environmental Protection Agency’s National Center for Computational Toxicology. This dashboard has been architected in a manner that allows for the deployment of multiple “applications”, both as publicly available databases, and for deployment under the constraints of confidential business information (CBI). The public dashboard provide access to multiple types of data for ~750,000 chemicals. This includes, when available for a chemical substance, physicochemical parameters, toxicity and bioassay data, consumer use and analytical data. Fate, exposure, and hazard calculations can benefit from access to the data aggregation and curation efforts that underpin the public dashboard. Also, regulators can benefit from the integration of their own data within their closed infrastructure environments. This presentation will provide a review of the chemistry dashboard architecture and its present application providing access to data to the research and regulatory communities. We will also review present developments in the area of delivering an application programming interface, web services, and software components for integration into third party applications providing access to the data exposed via the dashboard. This abstract does not reflect U.S. EPA policy.The EPA CompTox Chemistry Dashboard and Underpinning Software Architecture
The EPA CompTox Chemistry Dashboard and Underpinning Software Architecture US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
A presentation given at the Global Marine Summit at UNC Wilmington on October 9th 2019. The focus of the presentation was an overview of the EPA CompTox Chemicals Dashboard with a specific focus on providing access to data to chemicals such as algal toxins and mycotoxins. US EPA CompTox Chemicals Dashboard Data Integration Hub to Support Environmen...
US EPA CompTox Chemicals Dashboard Data Integration Hub to Support Environmen...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
This presentation was given at the XPAND2022 Annual Meeting for the Household & Commercial Products Association and focused non-targeted analysis mass spectrometry and applications of the CompTox Chemicals Dashboard.Integrating Mass Spectrometry Non-Targeted Analysis and Computational Chemis...
Integrating Mass Spectrometry Non-Targeted Analysis and Computational Chemis...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Non-targeted analysis (NTA) uses high-resolution mass spectrometry to better understand the identity of a wide variety of chemicals present in environmental samples (and other matrices). However, data processing remains challenging due to the vast number of chemicals detected in samples, software and computational requirements of data processing, and inherent uncertainty in confidently identifying chemicals from candidate lists. Analysis of the resultant mass spectrometry information relies on cheminformatics to identify and rank chemicals and the US EPA has developed functionality within the CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard) to address challenges related to this analysis. These tools include the generation of “MS-Ready” structures to optimize database searching, retention time prediction for candidate reduction, consensus ranking using chemical metadata, and in silico MS/MS fragmentation prediction for spectral matching. Combining these tools into a comprehensive workflow improves certainty in candidate identification. This presentation will review how the CompTox Chemicals Dashboard via its flexible search capabilities, rich data for ~875,000 chemical substances, and visualization approaches within this open chemistry resource provides a freely available software tool to support structure identification and NTA. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.Non-targeted analysis supported by data and cheminformatics delivered via the...
Non-targeted analysis supported by data and cheminformatics delivered via the...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
High resolution mass spectrometry (HRMS) and non-targeted analysis (NTA) are of increasing interest in chemical forensics for the identification of emerging contaminants and chemical signatures of interest. At the US Environmental Protection Agency, our research using HRMS for non-targeted and suspect screening analyses utilizes databases and cheminformatics approaches that are applicable to chemical forensics. The CompTox Chemicals Dashboard is an open chemistry resource and web-based application containing data for ~900,000 substances. Basic functionality for searching through the data is provided through identifier searches, such as systematic name, trade names and CAS Registry Numbers. Advanced Search capabilities supporting mass spectrometry include mass and formula-based searches, combined substructure-mass searches and searching experimental mass spectral data against predicted fragmentation spectra. A specific type of data mapping in the underpinning database, using “MS-Ready” structures, has proven to be a valuable approach for structure identification that links structures that can be identified via HRMS with related substances in the form of salts, and other multi-component mixtures that are available in commerce. These MS-Ready structures have been used as an input set for computational MS-fragmentation to provide a database against which to search experimental data for spectral matching. This presentation will provide an overview of how the CompTox Chemicals Dashboard supports structure identification and non-targeted analysis in chemical forensics. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.Applications of the US EPA’s CompTox Chemistry Dashboard to support structure...
Applications of the US EPA’s CompTox Chemistry Dashboard to support structure...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
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The EPA Comptox Chemistry Dashboard: A Web-Based Data Integration Hub for Toxicology Data
- 1. Innovative Research for a Sustainable Futurewww.epa.gov/research ORCID: 0000-0002-2668-4821 Antony Williams l williams.antony@epa.gov l 919-541-1033 The EPA CompTox Chemistry Dashboard: A Web-Based Data Integration Hub for Toxicology Data 1Antony Williams*, 1Chris Grulke, 2Kamel Mansouri, 1Jennifer Smith, 2Andrew McEachran,1Jeremy Fitzpatrick, 1Grace Patlewicz, 1Imran Shah, 1Ann Richard, and 1Jeff Edwards 1U.S. Environmental Protection Agency, Office of Research and Development, National Center for Computational Toxicology (NCCT), Research Triangle Park, NC 2Oak Ridge Institute for Science and Education (ORISE) Participant, Research Triangle Park, NC Problem Definition and Goals ~740,000 Chemicals and ~10 million properties The Chemistry Dashboard – Data Tabs and Sources Future Work Will Include The U.S. Environmental Protection Agency Computational Toxicology Program integrates advances in biology, chemistry, and computer science to help prioritize chemicals for further research based on potential human health risks. This work involves computational and data driven approaches that integrate chemistry, exposure and biological data. As an outcome of these efforts the National Center for Computational Toxicology (NCCT) has measured, assembled and delivered an enormous quantity and diversity of data for the environmental sciences including high-throughput in vitro screening data, in vivo and functional use data, exposure models and chemical databases with associated properties. These data were aggregated from both agency resources and public databases. A series of software applications and databases have been produced over the past decade but our new software architecture assembles the resources into a single platform. This new web application, the CompTox Chemistry Dashboard (at http://comptox.epa.gov) provides access to data associated with ~740,000 chemical substances. These data include experimental and predicted physicochemical property data, bioassay screening data associated with the ToxCast program, product and functional use information and a myriad of related data of value to environmental scientists. The dashboard provides chemical-based searching based on chemical names, synonyms and CAS Registry Numbers. Flexible search capabilities allow for chemical identification based on non- targeted analysis studies using mass spectrometry. Chemical identification using both mass and formula-based searching utilizes rank-ordering of results via functional use statistics, thereby providing a solution to help prioritize chemicals for further review when detected in environmental media. For those records with associated chemical structure representations various inherent properties (molecular formula, mass, systematic name) and predicted physicochemical properties (logP, water solubility etc.) are provided. Where possible, links are provided to related Wikipedia articles. An associated molfile is available for download to the desktop, and a summary report containing record data can be generated as a PDF file. References 1. Mansouri K, Grulke CM, Richard AM, Judson RS, Williams AJ. 2016. An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling. SAR QSAR Environ. Res. 27(11): 939-965. doi:10.1080/1062936X.2016.1253611 2. McEachran AD, Sobus JR, Williams AJ. 2017. Identifying known unknowns using the US EPA's CompTox Chemistry Dashboard. Anal. Bioanal. Chem. 409(7): 1729-1735. doi:10.1007/s00216-016-0139-z Chemical Structures, Families & UVCB Substances • Structure, substructure and similarity searching for chemicals. • Interactive online prediction tools for physchem properties and toxicity will be made available. • Enhanced visualization and searching of in vitro bioassay data (bioassay analysis, Hill curves etc.). • Support for Generalized Read-Across (GenRA) approaches. • Delivery of web-services and application programming interface based access to data. 1387/P125 Society of Toxicology Annual Meeting Baltimore, MD March 12-16, 2017 This poster does not necessarily reflect EPA policy. Mention of trade names or commercial products does not constitute endorsement or recommendation for use. ~720,000 of the chemical substances on the dashboard have defined chemical structures. Many of the chemicals of interest to EPA are classed as “UVCBs” - Unknown or Variable Composition, Complex Reaction Products and Biological Materials. The data model includes hosting chemical families, for example, the polychlorinated biphenyls record includes all 209 members of the family. For polymers, a chemical record can include associated monomers, and mixtures can include all components (as an example see the various possible components of the xylenes family). The record information accordion contains information regarding our confidence in the chemical structure-identifier data quality for a record (e.g. Level 2: Expert curated, unique chemical identifiers confirmed using multiple public sources). Non-Targeted Mass Spectrometry Analysis Support Abstract Problem: Data of value to toxicologists is hard to locate as it is distributed across many databases and resources. Goals: To provide a web-based integration hub (at http://comptox.epa.gov) to improve accessibility to data, algorithms, searches to support computational toxicology, and Open Data for redistribution and reuse. Dust Sample Unknown feature- 269.116 a.m.u. • Monoisotopic masses or chemical formulae associated with spectral features are searched within the Dashboard and the results are rank-ordered. • Rank-ordering can be performed using various criteria including number of associated data sources. 100s of thousands of synonyms and registry numbers underpin the type-ahead for efficient chemical searching The entry to the dashboard is a simple text entry box allowing a type-ahead search for systematic, trade and trivial names, CAS Registry Numbers and InChI identifiers. Searches can be filtered, for example, to return single component chemicals (not mixtures). An advanced search allows for searching based on molecular mass or molecular formula, specifically to support non- targeted analysis or searching for “known-unknowns” Batch Searching • Searches of thousands of chemical names, CAS Numbers or InChIKeys can be performed to source: - Chemical structure SDF files - Inherent structure data (mass, formula) and predicted property data - Availability of in vitro bioassay, exposure and toxicity data - Metadata regarding data curation levels • Data can be downloaded as tab-separated files, Excel files or SDF files for use in cheminformatics software packages. Chemical property predictions are based on the Open structure activity Relationships Application (OPERA) models developed from curated datasets. QSAR Model Reporting Format documents (QMRFs) are available for all OPERA models which include descriptions of global and local applicability domains and nearest neighbors in the training set. Dozens of external links to connect agency and public resources. The Dashboard acts as a data hub. Toxicity Value data are sourced from agency and public resources and integrated into multiple tables. NCCT’s ToxCast data is available for review and download. Rank ordering based on AC50 Values, include/exclude both inactive and background result data. Exposure data includes access to NHANES data, ExpoCast predictions and CPDat data regarding consumer products and functional use of chemicals. The Literature Tab integrates EPA documents, e.g. IRIS reports, to the PubChem literature and patent widgets, to Google Scholar and allows “Pubmed Abstract Sifting”. Acknowledgements We acknowledge our colleagues for valuable support and input: Jon Sobus (Non-targeted Analysis), John Wambaugh (ExpoCast), Nancy Baker (the Literature Abstract Sifter), Kathie Dionisio and Katherine Phillips (CPDat), Richard Judson (Toxicity Value data) Dashboard Entry Page Chemical Record Page: Atrazine Chemical Properties Panel Model Report