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Accessing information for Per- & Polyfluoroalkyl Substances using the US EPA CompTox Chemistry Dashboard
Citation:
Williams, A., A. McEachran, M. Strynar, Chris Grulke, K. Mansouri, G. Patlewicz, R. Sams, E. Schymanski, AND A. Richard. Accessing information for Per- & Polyfluoroalkyl Substances using the US EPA CompTox Chemistry Dashboard. Presented at American Chemical Society Fall Meeting, Boston, MA, August 19 - 23, 2018. https://doi.org/10.23645/epacomptox.7140953
Impact/Purpose:
Presentation to American Chemical Society Fall Meeting Aug 2018. This presentation will provide an overview of the dashboard, the developing library of PFAS chemicals and 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.
Description:
EPA’s National Center for Computational Toxicology is developing automated workflows for curating large databases within the DSSTox project, and providing accurate linkages of data to chemical structures, exposure and hazard information. The data are made available via the EPA’s CompTox Chemistry Dashboard (https://comptox.epa.gov/dashboard), a publicly accessible website providing access to data for ~760,000 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, as well as integrated chemical linkages to a growing list of literature, toxicology, and analytical chemistry websites. In addition, several specific search types are in development 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. The application provides access to segregated lists of chemicals that are of specific interest to relevant stakeholders, including, for example, scientists interested in Per- & Polyfluoroalkyl Substances (PFAS). Added lists include those sourced from the European Union as well as developed in-house and now 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. This presentation will provide an overview of the dashboard, the developing library of PFAS chemicals and 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.
URLs/Downloads:
DOI: Accessing information for Per- & Polyfluoroalkyl Substances using the US EPA CompTox Chemistry Dashboard
ACCESSING INFORMATION FOR PER AND POLYFLUOROALKYL SUBSTANCES_0806_2018.PDF (PDF, NA pp, 4020.268 KB, about PDF)