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Extract physicochemical property, environmental fate, and bioaccumulation data from public sources

posted on 29.09.2021, 18:57 authored by Todd Martin
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
properties to support regulatory activities, the octanol-water partition coefficient (logKow/logP), aqueous solubility, vapor pressure, BAF and BCF
(bioaccumulation and bioconcentration factors) are some of the more important. Additional physicochemical properties will be added based on discussion
with the program offices (e.g. OLEM). Clear selection criteria will be established for the inclusion/exclusion of physicochemical property values. Due to the
recent focus on PFAS chemicals, new data is being generated and made available via public domain databases and peer-reviewed literature. Data
collection will enable users to access this data via our chemical properties database and the CompTox Chemicals Dashboard. The data search will focus
on chemicals in our PFAS inventory ( Additional chemicals for the search will be added
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
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
made available for the training of other models within the agency. Previous research illustrated that the inclusion of new data significantly improved the
performance of QSPR models. However, new classes continue to emerge and sustained efforts are required to fill data gaps and provide reliable and
citable experimental data within the agency. The research needed to help support designation of PFAS as hazardous includes generation of chemical and
physical characteristics. This work can directly support this effort as well as other programmatic and statutory efforts of program partners.

Science Inventory, CCTE products: