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pKa Data-driven Insights to Multiple Linear Regression Hydrolysis QSARs: Applicability to Perfluorinated Alkyl Esters
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Organization
United State Environmental Protection Agency - view all
Update frequencyunknown
Last updated3 weeks ago
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Overview

Limited data is available for physicochemical properties and environmental fate parameters of PFAS chemicals, which are widely distributed in the environment and highly persistent. This work assesses available models for estimation of hydrolysis rates and pKa values for their predictive performance for PFAS chemicals. This dataset is associated with the following publication: Lazare, J., C. Stevens, E. Weber, and L. Shields. p Ka Data-Driven Insights into Multiple Linear Regression Hydrolysis QSARs: Applicability to Perfluorinated Alkyl Esters. ENVIRONMENTAL SCIENCE & TECHNOLOGY. American Chemical Society, Washington, DC, USA, 59(23): 11745-11755, (2025).

PFASacid dissociation constanthydrolysiskineticsqsar
Additional Information
KeyValue
Dcat Modified2025-05-16
Dcat Publisher NameU.S. EPA Office of Research and Development (ORD)
Guidhttps://doi.org/10.23719/1531665
Harvest Object Id0202642e-b9f8-487b-bf16-36bf3b9948f1
Harvest Source Idb8e63f83-bbb9-45d3-a3de-09607cc9ff8a
Harvest Source TitleUSEPA Environmental Dataset Gateway
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Files
  • Lazare_Hydrolysis-pKa-PFAS_SuppInfo_pKaTables.xlsx

  • Lazare_Hydrolysis-pKa-PFAS_SuppInfo_DescriptorCalcs.xlsx

  • Lazare_Hydrolysis-pKa-PFAS_SuppInfo_HydrolysisRateTables.xlsx

  • Lazare_Hydrolysis-pKa-PFAS_si_001.pdf