The National Center for Computational Toxicology at the EPA has developed the CompTox Chemistry Dashboard to provide public access to toxicity and chemical property data. The dashboard integrates data from high-throughput screening, predicted properties, chemical hazard assessments, literature searches, and exposure information for over 760,000 chemicals. It allows users to search for chemicals individually or in batches, access detailed chemical pages, view predicted and experimental properties, and download open data. The dashboard is meant to be an integration hub that makes NCCT's data and models more accessible and reusable to other scientists.

1. New developments in delivering public
access to data from the National Center
for Computational Toxicology at the EPA
Antony Williams1, Chris Grulke1, Andrew McEachran2,
Grace Patlewicz1, Imran Shah1, John Wambaugh1,
Ann Richard1, Richard Judson1 and Jeff Edwards1
1) National Center for Computational Toxicology, U.S. Environmental Protection Agency, RTP, NC
2) Oak Ridge Institute of Science and Education (ORISE) Research Participant, Research Triangle Park, NC
March 2018
ACS Spring Meeting, New Orleans
http://www.orcid.org/0000-0002-2668-4821
The views expressed in this presentation are those of the author and do not necessarily reflect the views or policies of the U.S. EPA

2. • National Center for Computational Toxicology
established in 2005 to integrate:
– High-throughput and high-content technologies
– Modern molecular biology
– Data mining and statistical modeling
– Computational biology and chemistry
• Outputs: a lot of data, models, algorithms and
software applications
• Open Data – we want scientists to interrogate
it, learn from it, develop understanding
National Center for
Computational Toxicology

3. Early Dashboard Applications
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4. Earlier Dashboards
• Chemistry data mashed together based on
CAS Number/Names
• Chemistry data quality issues
• Multiple applications requiring maintenance
• April 2016 – beta release of the CompTox
Chemistry Dashboard as an integration hub
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5. The CompTox Chemistry Dashboard
• A publicly accessible website delivering access:
– ~760,000 chemicals with related property data
– Experimental and predicted physicochemical property data
– Integration to “biological assay data” for 1000s of chemicals
– Information regarding consumer products containing chemicals
– Links to other agency websites and public data resources
– “Literature” searches for chemicals using public resources
– “Batch searching” for thousands of chemicals
– DOWNLOADABLE Open Data for reuse and repurposing
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6. CompTox Chemistry Dashboard
https://comptox.epa.gov/dashboard
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7. Detailed Chemical Pages
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8. Access to Chemical Hazard Data
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9. In Vitro Bioassay Screening
ToxCast and Tox21
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10. Sources of Exposure to Chemicals
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11. Identifiers to Support Searches
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12. Literature Searches and Links
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13. External Links to Data and Services
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14. Integrated Linkouts
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15. Integrated Linkouts
Comparative Toxicogenomics DB
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16. Advanced Searches
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17. Advanced Searches
Mass Based Search
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18. Advanced Searches
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19. Batch Searches
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20. Batch Search
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21. Excel Output
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22. Real-Time Predictions
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23. Real-Time Predictions
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24. Real-Time Predictions
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25. Our support for FAIR Data
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26. Downloadable Data
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27. Prototype Development
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28. Prototype Development
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29. Future Development
Real Time OPERA Predictions
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30. Future Search Possibilities
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Chemical Assay Gene Product
Search Assay Endpoint Name

31. Conclusion
• The CompTox Chemistry Dashboard provides
access to data for ~760,000 chemicals
• High quality data from ongoing curation efforts
• An integration hub for multiple “modules”
– Experimental and predicted properties
– Human and Ecological Hazard data
– Exposure data – products, data in the environment
– In vitro bioassay data – ToxCast/Tox21
– Literature searching – Google Scholar and PubMed
– Specialized searches – mass/formula for analytical support
– Batch searching and Real Time Predictions
• The primary architecture for NCCT data
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32. Acknowledgments
• The NCCT CompTox Chemistry Dashboard
Development Team
• NERL scientists (Jon Sobus, Elin Ulrich) –
Mass Spectrometry
• Kamel Mansouri – OPERA models
• Todd Martin – TEST predictions
• Nancy Baker – Abstract Sifter
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33. Contact
Antony Williams
US EPA Office of Research and Development
National Center for Computational Toxicology (NCCT)
Williams.Antony@epa.gov
ORCID: https://orcid.org/0000-0002-2668-4821
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