pKa Data-driven Insights to Multiple Linear Regression Hydrolysis QSARs: Applicability to Perfluorinated Alkyl Esters

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).

Data and Resources

Field Value
accessLevel public
bureauCode {020:00}
catalog_conformsTo https://project-open-data.cio.gov/v1.1/schema
identifier https://doi.org/10.23719/1531665
license https://pasteur.epa.gov/license/sciencehub-license.html
modified 2025-05-16
programCode {020:000}
publisher U.S. EPA Office of Research and Development (ORD)
publisher_hierarchy U.S. Government > U.S. Environmental Protection Agency > U.S. EPA Office of Research and Development (ORD)
references {https://doi.org/10.1021/acs.est.4c11596}
resource-type Dataset
source_datajson_identifier true
source_hash 81fb565ca11141ce2f013b12d6993f5e65bfcc1a7acdac133fe3220f0e76e207
source_schema_version 1.1
Groups
  • AmeriGEOSS
  • National Provider
  • North America
Tags
  • AmeriGEO
  • AmeriGEOSS
  • CKAN
  • GEO
  • GEOSS
  • National
  • North America
  • United States
  • acid-dissociation-constant
  • hydrolysis
  • kinetics
  • pfas
  • qsar
isopen False
license_id other-license-specified
license_title other-license-specified
maintainer Caroline Stevens
maintainer_email stevens.caroline@epa.gov
metadata_created 2025-09-24T17:59:52.656208
metadata_modified 2025-09-24T17:59:52.656216
notes 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).
num_resources 4
num_tags 13
title pKa Data-driven Insights to Multiple Linear Regression Hydrolysis QSARs: Applicability to Perfluorinated Alkyl Esters