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20190825 - Delivering an integrated data hub for per- and polyfluoroalkyl (PFAS) chemicals via the US EPA CompTox Chemicals Dashboard (ACS Fall 2019)
Williams, A., C. Grulke, K. Mansouri, G. Patlewicz, AND A. Richard. 20190825 - Delivering an integrated data hub for per- and polyfluoroalkyl (PFAS) chemicals via the US EPA CompTox Chemicals Dashboard (ACS Fall 2019). American Chemical Society Fall Meeting, San Diego, CA, August 25 - 29, 2019. https://doi.org/10.23645/epacomptox.9820241
Poster presentation to the American Chemical Society Fall Meeting August 2019. There are many sources of PFAS data online to support computational toxicology. However, curated datasets for the thousands of known PFAS chemicals are not available in structured formats. The Goals: 1) Deliver online access to hundreds of thousands of chemicals of interest to environmental science and computational toxicology. 2) Provide lists of PFAS substances via a simple to use web-based interface. 3) Deliver application to support diverse types of data including experimental and predicted physicochemical properties, in vivo hazard data and in vitro toxicity and toxicokinetic data. 4) Make the data available as downloadable data for reuse and repurposing in other databases.
There is increasing interest in the environmental impact of per- and polyfluoroalkyl substances (PFAS) chemicals and the aggregation of related data provides both agency and public access to support research. The US-EPA’s CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard) is a publicly accessible website providing access to data for ~875,000 chemical substances, including thousands of PFAS chemicals. The dashboard provides access to a wide array of experimental and predicted physicochemical properties, in vitro bioactivity and in vivo toxicity data, product use information and integrated linkages to a growing list of literature, toxicology, and analytical chemistry websites. The assembly of data has required hundreds of hours of manual curation and data checking to deliver a number of segregated lists of PFAS chemicals. Experimental data extracted from literature articles has allowed the optimization of QSAR models for the prediction of properties such as logP (octanol-water partition) and aqueous solubility. This poster provides 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 being developed for these chemicals. Our work in the measurement and analysis of bioactivity data for 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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WILLIAMS_POSTER_DELIVERING A DATA HUB FOR PFAS CHEMICALS_V1.2.PDF (PDF, NA pp, 1192.535 KB, about PDF)