US-EPA Chemicals Dashboard and Applications to Digital Design of Molecules
Download as PPTX, PDF0 likes185 views
The document provides an overview of the Comptox Chemicals Dashboard, a web-based database housing 882,000 chemical substances with integrated modules for toxicity data and bioactivity screening. It highlights features such as batch searching, chemical hazard data access, and the importance of data quality through ongoing curation. The dashboard serves as a resource for computational toxicology and promotes transparent access to environmental chemistry data.
US-EPA Chemicals Dashboard and Applications to Digital Design of Molecules
- 1. US-EPA Chemicals Dashboard and Applications to Digital Design of Molecules Antony Williams Center for Computational Toxicology and Exposure, U.S. Environmental Protection Agency, RTP, NC July 29th 2020 SCI webinar - Digital design of molecules and formulations 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
- 3. Overview • The CompTox Chemicals Dashboard - web- based database of 882k 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 2
- 4. A single application integrating… 3 SEARCH TOX DATA BIOACTIVITY SIMILARITY READ-ACROSS PUBMED BATCH SEARCH
- 5. CompTox Chemicals Dashboard https://comptox.epa.gov/dashboard 4 882k Chemical Substances
- 8. An “Executive Summary” Quick Look Tox Info 7
- 9. Access to Chemical Hazard Data 8
- 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 9
- 11. Experimental and Predicted Data 10
- 12. Transparency for prediction models 11
- 13. In Vitro Bioassay Screening ToxCast and Tox21 12
- 14. In Vitro Bioassay Screening ToxCast and Tox21 13
- 15. Sources of Exposure to Chemicals 14
- 16. Identifiers to Support Searches 15
- 17. Quality Control of the Database • We have full time curators checking data 16
- 18. ~1200 Color Index Dyes 17
- 19. Not just “Chemical Structures” >1500 resins 18
- 24. Abstract Sifter for Excel 23
- 26. Relationships in the Data 25
- 27. 26
- 28. Bisphenol A 27 Total Mappings 27
- 30. Category example – PAHs 29
- 34. Lubricant 33
- 35. Lots of UVCBS in Commerce…. 34
- 37. 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? 36
- 38. Aggregate data for a list of chemicals 37
- 40. Add Other Data of Interest 39
- 41. 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 40
- 42. 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
- 43. SLIDE DECK ALREADY ONLINE https://www.slideshare.net/AntonyWilliams/ LIVE DEMO TIME!!! 42