Utilizing US-EPA Data Dashboards to Support Exposomics research
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The presentation discusses the use of US-EPA data dashboards to enhance exposomics research, focusing on the development and accessibility of the DSSTox database which features over 1.2 million curated substances. It highlights various applications of cheminformatics at the EPA, including the assessment of chemical safety and exposure, and provides tools like the Comptox Chemicals Dashboard for public access to chemical data. The ongoing efforts aim to improve non-targeted analysis and support for various environmental and health-related research initiatives.
Utilizing US-EPA Data Dashboards to Support Exposomics research
- 1. Utilizing US-EPA Data Dashboards to Support Exposomics research Human Health Exposure Analysis Resource (HHEAR) Webinar 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 Antony Williams Center for Computational Toxicology and Exposure, US-EPA, RTP, NC
- 2. The role of cheminformatics at EPA • Our branch is in the Center for Computational Toxicology and Exposure (CCTE) • We develop curated chemistry data streams to support our applications and models • We develop prediction models, web-based applications and data streams to support others • Today’s presentation: how do our efforts support Exposomics and especially NTA efforts – What’s public and what’s in development? 1
- 3. Everything is underpinned by the DSSTox Database 2 • >1.2M substances • Highly curated data • Mapped relationships • The data are made available via the Dashboard…
- 4. Accessing DSSTox chemistry: CompTox Chemicals Dashboard • A publicly accessible website delivering: – 1.2M chemicals with related property data – Experimental/predicted physicochemical property data – Experimental Human and Ecological hazard data – Integration to “biological assay data” (ToxCast/Tox21) – Information regarding chemicals in consumer products – Links to other agency websites and public data resources – Related substances: transformation products, metabolites – “Batch searching” for tens to thousands of chemicals 3
- 6. Detailed Chemical Pages • Chemical page: intrinsic properties, structural identifiers, linked substances, navigation to Hazard and Exposure data
- 7. 6 SEARCH TOX DATA BIOACTIVITY SIMILARITY READ-ACROSS PUBMED BATCH SEARCH CompTox Chemicals Dashboard https://comptox.epa.gov/dashboard
- 8. Batch Search
- 9. Batch Search – Excel, CSV, SDF file
- 10. Batch Search
- 11. Chemical Lists • Chemical lists are focused on regulations, specific research efforts and categories • 425 lists and growing – TSCA Inventory – Clean Water Act Hazardous Substances – Consumer Products database – Chemicals of Emerging Concern – PFAS lists – Extractables and Leachables – …lists are versioned and updated and new lists added 10
- 13. Tire Crumb Rubber (298) 12
- 16. PFAS lists of Chemicals 15
- 17. Why Does EPA Need Measurement Data? 16 • Measurement data are needed to ensure chemical safety • Characterize risk • Regulate use & disposal • Manage human & ecological exposures • Ensure compliance under federal statutes Chemical Monitoring Needs Exposure Assessment Dose- Response Assessment Risk Characterization Hazard Identification
- 18. “MS-Ready Chemicals” • MS-Ready chemical standardization is ESSENTIAL to our support of Non-Targeted Analysis • It links chemicals across the Dashboard and facilitates detection linking back to products in commerce 17 https://jcheminf.biomedcentral.com/articles/ 10.1186/s13321-018-0299-2
- 19. Predicted Mass Spectra http://cfmid.wishartlab.com/ • MS/MS spectra prediction for ESI+, ESI-, and EI • Predictions generated for MS-Ready structures • Use experimental vs predicted spectral searches for candidate identification 18
- 20. We have proven the value… 19
- 21. CASMI 20
- 22. CASMI 21
- 23. Candidate Identification is only PART of the process • Whatever the approach for candidate identification, chemical hazard is important • Hazard Comparison Profiling is important https://www.epa.gov/chemical-research/cheminformatics 22
- 24. Applications of Exposomics at EPA • We have ongoing efforts applying NTA to exposomics challenges including – PFAS identification – Pesticides in various matrices – CECs in water – Biosolids • Examples include… 23
- 25. Example 1: Consumer Product Analysis 24
- 26. Example 2: Recycled Product Analysis 25
- 27. Example 3: Placental Tissue Analysis 26
- 28. Conclusions • Our data resources underpin our research efforts – data quality and curation is key • Our web-based applications deliver our data to the community for multiple use cases • Our support for Exposomics is multi-fold – Curated chemistry data streams – Experimental and predicted properties, toxicity, etc. • The NTA WebApp in development will use all of these data streams to support analysis 27
- 29. Acknowledgments • The work presented here represents the collective work of dozens of our scientists • Our team of DSSTox curators • Our Dashboard development team • Our mass spectrometry team • Our student service contractors and postdocs 28
- 30. Contact Information • Contact info: williams.antony@epa.gov • Slides available at: https://www.slideshare.net/AntonyWilliams/ • Obtain articles from Google Scholar Profile 29