The United States Environmental Protection Agency’s Center for Computational Toxicology and Exposure
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Extract physicochemical property, environmental fate, and bioaccumulation data from public sources

dataset
posted on 2021-09-29, 18:57 authored by Todd Martin
<div>This product will deliver physiochemical data needed to assess the potential impact of PFAS chemicals on the environment. While there is a broad range of</div><div>properties to support regulatory activities, the octanol-water partition coefficient (logKow/logP), aqueous solubility, vapor pressure, BAF and BCF</div><div>(bioaccumulation and bioconcentration factors) are some of the more important. Additional physicochemical properties will be added based on discussion</div><div>with the program offices (e.g. OLEM). Clear selection criteria will be established for the inclusion/exclusion of physicochemical property values. Due to the</div><div>recent focus on PFAS chemicals, new data is being generated and made available via public domain databases and peer-reviewed literature. Data</div><div>collection will enable users to access this data via our chemical properties database and the CompTox Chemicals Dashboard. The data search will focus</div><div>on chemicals in our PFAS inventory (https://comptox.epa.gov/dashboard/chemical_lists/EPAPFASINV). Additional chemicals for the search will be added</div><div>based on discussions with the program offices. Efforts will be coordinated with the other labs (e.g. CPHEA) to avoid duplication of effort. These data will</div><div>also be utilized for the development of predictive QSPR models (e.g. OPERA and TEST predictions) under Product CSS.8.4.11. The data can also be</div><div>made available for the training of other models within the agency. Previous research illustrated that the inclusion of new data significantly improved the</div><div>performance of QSPR models. However, new classes continue to emerge and sustained efforts are required to fill data gaps and provide reliable and</div><div>citable experimental data within the agency. The research needed to help support designation of PFAS as hazardous includes generation of chemical and</div><div>physical characteristics. This work can directly support this effort as well as other programmatic and statutory efforts of program partners.</div><div><br></div><div><div>Science Inventory, CCTE products: https://cfpub.epa.gov/si/si_public_search_results.cfm?advSearch=true&showCriteria=2&keyword=CCTE&TIMSType=&TIMSSubTypeID=&epaNumber=&ombCat=Any&dateBeginPublishedPresented=07/01/2017&dateEndPublishedPresented=&dateBeginUpdated=&dateEndUpdated=&DEID=&personName=&personID=&role=Any&journalName=&journalID=&publisherName=&publisherID=&sortBy=pubDate&count=25</div></div><div><br></div>

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