You are here:
Extract physicochemical property, environmental fate, and bioaccumulation data from public sources
Citation:
Martin, T. Extract physicochemical property, environmental fate, and bioaccumulation data from public sources. U.S. Environmental Protection Agency, Washington, DC, 2021.
Impact/Purpose:
Physicochemical properties are used by the program offices to assess the environmental fate and transport of PFAS (which affects human exposure). These property values are hard to measure and thus are scarce. Using the gathered experimental data, QSAR (Quantitive Structure Activity Relationship) models will be developed to estimate these properties (CSS 8.4.11).
Description:
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 (https://comptox.epa.gov/dashboard/chemical_lists/EPAPFASINV). 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.
URLs/Downloads:
https://clowder.edap-cluster.com/files/6154b538e4b0b85abf33a21e?dataset=61147fefe4b0856fdc65639b&space=&folder=6154b460e4b0b85abf33a215