Office of Research and Development Publications

Accessing Information for Per- & Polyfluoroalkyl Substances (PFAS) using the US EPA CompTox Chemicals Dashboard

Citation:

Williams, A., C. Grulke, G. Patlewicz, AND A. Richard. Accessing Information for Per- & Polyfluoroalkyl Substances (PFAS) using the US EPA CompTox Chemicals Dashboard. Presented at Society of Toxicology annual meeting, Baltimore, MD, March 10 - 14, 2019. https://doi.org/10.23645/epacomptox.7848104

Impact/Purpose:

High quality chemical structure information in association with chemical lists of interest to the environmental chemistry community is required for data aggregation, structure-based indexing, read-across, and development of QSAR prediction models. However, structural information is often unavailable for classes of chemicals of current and emerging interest. A prime example is that of PFAS substances. EPA undertook an effort to procure several hundred PFAS chemicals to support development of analytical methods, environmental monitoring and toxicity testing and to register and structurally annotate these and several public lists of PFAS chemicals in the DSSTox database. A further need within this chemical domain was to create usable structure-based category definitions. The goal was to employ manual curation and cheminformatics approaches to make these lists, the categories, and associated data (e.g. hazard, physicochemical, fate and transport) publicly available and searchable within the Dashboard to serve as a consolidated resource for the toxicology community.

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 Chemicals 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. This presentation will provide an overview of the dashboard, the developing library of PFAS chemicals and associated categorization, and efforts underway to develop new physicochemical property and environmental fate and transport QSAR prediction models developed for these chemicals. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.