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US-EPA Comptox Chemicals Dashboard: an information hub for over five thousand per- & polyfluoroalkyl chemical substances A...
Limit notetaking if you wish www.slideshare.net/AntonyWilliams
CompTox Chemicals Dashboard • A publicly accessible website delivering access: – ~875,000 chemicals with related property ...
EPA activities around PFAS chemicals https://www.epa.gov/pfas 3
CompTox Chemicals Dashboard https://comptox.epa.gov/dashboard 4
CompTox Chemicals Dashboard https://comptox.epa.gov/dashboard 5
1 of ~875,000 Chemical Pages 6
Executive Summary 7
Physicochemical properties 8
OPERA Predicted Properties 9
Experimental Data 10
Detailed OPERA Prediction Reports 11
PFAS Literature Data Extraction • Physicochemical property and environmental fate and transport data has been extracted fr...
Hazard Data – Human and Eco 13
Hazard Data from “ToxVal_DB” • ToxVal Database contains following data: –~30,000 chemicals –~750,000 toxicity values –~30 ...
Bioactivity Data 15
What is PFOS Called? 16
Literature Searching - PubMed 17
Literature Searching - PubMed 18
Are there Similar Compounds? 19
Relationships in the data 20
9 salt forms of PFOS (and the ion) 21
BATCH SEARCHING 22
Batch Searches 23
Batch Searches 24
CHEMICAL LISTS 25
A List of Lists of Chemicals https://comptox.epa.gov/dashboard/chemical_lists 26
The OECD List of PFAS http://www.oecd.org/chemicalsafety/portal-perfluorinated-chemicals/ 27
The OECD List of PFAS http://www.oecd.org/chemicalsafety/portal-perfluorinated-chemicals/ 28
UVCB Chemicals 29
Example PFAS-UVCBs 30
Markush Chemicals • PFOS is a member of linear perfluoroalkyl sulfonates 31
…and their Markush Children… • Linear perfluoroalkyl sulfonates has children… 32
PFAS Categories in Development 33
PFAS Categories in Development 34
SUPPORTING MASS SPECTROMETRY 35
36
“MS-Ready Structures” https://doi.org/10.1186/s13321-018-0299-2 37
Advanced Search Supporting Target/Non-Target MS 38
2 Chemicals match the formula 39
Advanced Search Supporting Target/Non-Target MS 40
23 Chemicals match the formula 41
Work in progress • Development of a high-throughput screening library and collection of physical samples (~430) • 150 PFAS...
Supporting future work • 1. Mobility: A wide and dynamic distribution of short chain PFAS due to their high polarity, pers...
Conclusions • CompTox Chemicals Dashboard supports PFAS research at EPA in numerous ways – Delivery of curated lists of PF...
Acknowledgements EPA-RTP • An enormous team of contributors from NCCT, especially the IT software development team • Our c...
Contact Antony Williams NCCT, US EPA Office of Research and Development, Williams.Antony@epa.gov ORCID: https://orcid.org/...
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The US-EPA CompTox Chemicals Dashboard – an information hub for over five thousand per- & polyfluoroalkyl chemical substances

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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.

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The US-EPA CompTox Chemicals Dashboard – an information hub for over five thousand per- & polyfluoroalkyl chemical substances

  1. 1. US-EPA Comptox Chemicals Dashboard: an information hub for over five thousand per- & polyfluoroalkyl chemical substances Antony Williams, Chris Grulke, Grace Patlewicz, and Ann Richard National Center for Computational Toxicology, U.S. Environmental Protection Agency, RTP, NC Spring 2019 ACS Spring Meeting, Orlando 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. 2. Limit notetaking if you wish www.slideshare.net/AntonyWilliams
  3. 3. CompTox Chemicals Dashboard • A publicly accessible website delivering access: – ~875,000 chemicals with related property data – Experimental and predicted physicochemical property data – Experimental Human and Ecological hazard 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 – Real time prediction of physchem and toxicity endpoints – Over 5,000 of the chemicals are classed as PFAS Chemicals 2
  4. 4. EPA activities around PFAS chemicals https://www.epa.gov/pfas 3
  5. 5. CompTox Chemicals Dashboard https://comptox.epa.gov/dashboard 4
  6. 6. CompTox Chemicals Dashboard https://comptox.epa.gov/dashboard 5
  7. 7. 1 of ~875,000 Chemical Pages 6
  8. 8. Executive Summary 7
  9. 9. Physicochemical properties 8
  10. 10. OPERA Predicted Properties 9
  11. 11. Experimental Data 10
  12. 12. Detailed OPERA Prediction Reports 11
  13. 13. PFAS Literature Data Extraction • Physicochemical property and environmental fate and transport data has been extracted from the literature • OPERA models have been rebuilt with these data for new predictions • Dramatic improvements in predictions for physchem endpoints – logP, AqSol, VP 12
  14. 14. Hazard Data – Human and Eco 13
  15. 15. Hazard Data from “ToxVal_DB” • ToxVal Database contains following data: –~30,000 chemicals –~750,000 toxicity values –~30 sources of data –~21,000 sub-sources –~4500 journals cited –~70,000 literature citations 14
  16. 16. Bioactivity Data 15
  17. 17. What is PFOS Called? 16
  18. 18. Literature Searching - PubMed 17
  19. 19. Literature Searching - PubMed 18
  20. 20. Are there Similar Compounds? 19
  21. 21. Relationships in the data 20
  22. 22. 9 salt forms of PFOS (and the ion) 21
  23. 23. BATCH SEARCHING 22
  24. 24. Batch Searches 23
  25. 25. Batch Searches 24
  26. 26. CHEMICAL LISTS 25
  27. 27. A List of Lists of Chemicals https://comptox.epa.gov/dashboard/chemical_lists 26
  28. 28. The OECD List of PFAS http://www.oecd.org/chemicalsafety/portal-perfluorinated-chemicals/ 27
  29. 29. The OECD List of PFAS http://www.oecd.org/chemicalsafety/portal-perfluorinated-chemicals/ 28
  30. 30. UVCB Chemicals 29
  31. 31. Example PFAS-UVCBs 30
  32. 32. Markush Chemicals • PFOS is a member of linear perfluoroalkyl sulfonates 31
  33. 33. …and their Markush Children… • Linear perfluoroalkyl sulfonates has children… 32
  34. 34. PFAS Categories in Development 33
  35. 35. PFAS Categories in Development 34
  36. 36. SUPPORTING MASS SPECTROMETRY 35
  37. 37. 36
  38. 38. “MS-Ready Structures” https://doi.org/10.1186/s13321-018-0299-2 37
  39. 39. Advanced Search Supporting Target/Non-Target MS 38
  40. 40. 2 Chemicals match the formula 39
  41. 41. Advanced Search Supporting Target/Non-Target MS 40
  42. 42. 23 Chemicals match the formula 41
  43. 43. Work in progress • Development of a high-throughput screening library and collection of physical samples (~430) • 150 PFAS for screening based on categories, diversity, exposure considerations, procurability and testability, availability of existing toxicity data 42
  44. 44. Supporting future work • 1. Mobility: A wide and dynamic distribution of short chain PFAS due to their high polarity, persistency and volatility. (OPERA Predictions) • 2. Substitution of regulated substances: The ban or restrictions of individual molecules will lead to a replacement with substitutes of similar concern. (Database content and Markush Enumeration) • 3. Increase in structural diversity of existing PFAS molecules: Introduction of e.g., hydrogens and chlorine atoms instead of fluorine, as well as branching and cross-linking lead to a high versatility of unknown target molecules. (Database content) • 4. Unknown “Dark Matter”: The amount, identity, formation pathways, and transformation dynamics of polymers and PFAS precursors are largely unknown. (Working with agency analytical scientists and collaborators to link and host data) 43Front Chem. 2018; 6: 103.
  45. 45. Conclusions • CompTox Chemicals Dashboard supports PFAS research at EPA in numerous ways – Delivery of curated lists of PFAS chemicals (growing) – Flexible search capabilities – support for Mass Spec – Relationships in the data enrich navigation between chemicals • Ongoing research efforts for PFAS chemicals – Physical library of 100s of chemicals has been acquired – High-throughput screening of ~150 chemicals – Classification approaches and Markush representations 44
  46. 46. Acknowledgements EPA-RTP • An enormous team of contributors from NCCT, 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
  47. 47. Contact Antony Williams NCCT, US EPA Office of Research and Development, Williams.Antony@epa.gov ORCID: https://orcid.org/0000-0002-2668-4821 46 https://doi.org/10.1186/s13321-017-0247-6

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