The US-EPA Chemicals Dashboard is a web-based database and integrated data hub containing information on over 875,000 chemical substances. It includes experimental and predicted physicochemical properties, in vivo toxicity data, in vitro bioactivity screening results, and links to external resources. Key features include search capabilities, chemical profiles with summarized toxicity information, modules for literature searching and read-across, and batch searching and downloading of data for multiple chemicals. The goal is to provide a transparent, integrated resource to support computational toxicology and exposure science. Ongoing efforts focus on expanding the breadth of data and ensuring data quality through expert curation.

1. US-EPA Chemicals Dashboard:
an integrated data hub for
environmental science
Antony Williams
Center for Computational Toxicology and Exposure,
U.S. Environmental Protection Agency, RTP, NC
June 25th 2020
PCRM: 2020 Summer School on Innovative Approaches in Science
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. Contact
Antony Williams
Williams.Antony@epa.gov
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https://doi.org/10.1186/s13321-017-0247-6

3. Overview
• The CompTox Chemicals Dashboard - web-
based database of 875k substances
• Associated data including:
– Experimental and predicted physicochemical data
– In vivo hazard data
– In vitro bioactivity screening data
– Link farm to tens of public resources
• Integrated modules – read-across, lit search
• Data mappings and searches supporting
Mass Spectrometry & structure identification
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4. A single application integrating…
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SEARCH
TOX DATA
BIOACTIVITY
SIMILARITY
READ-ACROSS
PUBMED
BATCH SEARCH

5. CompTox Chemicals Dashboard
https://comptox.epa.gov/dashboard
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875k Chemical Substances

6. BASIC Search
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7. Detailed Chemical Pages
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8. An “Executive Summary”
Quick Look Tox Info
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9. Access to Chemical Hazard Data
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10. Hazard Data from “ToxVal_DB”
• ToxVal Database contains following data:
–~800,000 toxicity values
–~30 sources of data
–~22,000 sub-sources
–~5000 journals cited
–~70,000 literature citations
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11. Experimental and Predicted Data
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12. Transparency for prediction models
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13. In Vitro Bioassay Screening
ToxCast and Tox21
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14. In Vitro Bioassay Screening
ToxCast and Tox21
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15. Bioactivity: Downloadable Data
https://www.epa.gov/chemical-research/exploring-toxcast-data-downloadable-data
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16. Sources of Exposure to Chemicals
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17. Sources of Exposure to Chemicals
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18. Identifiers to Support Searches
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19. Quality Control of the Database
• We have full time curators checking data
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20. Built-in
“Modules”
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21. Literature Searching
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22. Literature Searching
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23. Literature Searching
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24. Abstract Sifter for Excel
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25. Generalized Read-Across (GenRA)
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26. Related Publications
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27. Mapped
Relationships
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28. Relationships in the Data
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29. 28

30. Bisphenol A
27 Total Mappings
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31. Chemical Lists
and Categories
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32. Category example – PAHs
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33. EPAHFR: Hydraulic Fracturing
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34. List of Assays

35. From Assay to Chemicals…
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36. Other Searches
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37. Product/Use Categories
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38. Lubricant
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39. Lots of UVCBS in Commerce….
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40. Other Searches
Chemical-Biology
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41. Assay/Gene Search
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42. Assay/Gene Search
Finds associated assays/chemicals
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43. Batch
Searching
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44. Batch Searching
• Singleton searches are useful but people
generally want data on LOTS of chemicals!
• Typical questions
– What is the list of chemicals for the formula CxHyOz
– What is the list of chemicals for a mass +/- error
– Can I get chemical lists in Excel files? In SDF files?
– Can I include properties in the download file?
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45. Aggregate data for a list of chemicals
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46. Batch Search Names
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Excel
Download

47. Add Other Data of Interest
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48. Conclusion
• An integrated hub for environmental chemistry
data to serve computational toxicology
• Transparent access to data and models
• Ongoing expansion of data on a daily basis
• Data QUALITY is a key focus - careful curation
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49. Acknowledgements
EPA-RTP
• An enormous team of contributors
from CCTE, especially the IT
software development team
• Our curation team for their care
and focus on data quality
• Multiple centers and laboratories
across the EPA
• Many public domain databases
and open data contributors

50. SLIDE DECK ALREADY ONLINE
https://www.slideshare.net/AntonyWilliams/
LIVE DEMO TIME!!!
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