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).
Resources
4 resources available
-
Lazare_Hydrolysis-pKa-PFAS_SuppInfo_DescriptorCalcs.xlsx
APPLICATION/VND.OPENXMLFORMATS-OFFICEDOCUMENT.SPREADSHEETML.SHEET -
Lazare_Hydrolysis-pKa-PFAS_SuppInfo_HydrolysisRateTables.xlsx
APPLICATION/VND.OPENXMLFORMATS-OFFICEDOCUMENT.SPREADSHEETML.SHEET -
Lazare_Hydrolysis-pKa-PFAS_SuppInfo_pKaTables.xlsx
APPLICATION/VND.OPENXMLFORMATS-OFFICEDOCUMENT.SPREADSHEETML.SHEET -
Lazare_Hydrolysis-pKa-PFAS_si_001.pdf
APPLICATION/PDF
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Complete Metadata
| @type | dcat:Dataset |
|---|---|
| accessLevel | public |
| bureauCode |
[
"020:00"
]
|
| contactPoint |
{
"fn": "Caroline Stevens",
"hasEmail": "mailto:stevens.caroline@epa.gov"
}
|
| description | 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). |
| distribution |
[
{
"title": "Lazare_Hydrolysis-pKa-PFAS_SuppInfo_DescriptorCalcs.xlsx",
"mediaType": "application/vnd.openxmlformats-officedocument.spreadsheetml.sheet",
"downloadURL": "https://pasteur.epa.gov/uploads/10.23719/1531665/Lazare_Hydrolysis-pKa-PFAS_SuppInfo_DescriptorCalcs.xlsx"
},
{
"title": "Lazare_Hydrolysis-pKa-PFAS_SuppInfo_HydrolysisRateTables.xlsx",
"mediaType": "application/vnd.openxmlformats-officedocument.spreadsheetml.sheet",
"downloadURL": "https://pasteur.epa.gov/uploads/10.23719/1531665/Lazare_Hydrolysis-pKa-PFAS_SuppInfo_HydrolysisRateTables.xlsx"
},
{
"title": "Lazare_Hydrolysis-pKa-PFAS_SuppInfo_pKaTables.xlsx",
"mediaType": "application/vnd.openxmlformats-officedocument.spreadsheetml.sheet",
"downloadURL": "https://pasteur.epa.gov/uploads/10.23719/1531665/Lazare_Hydrolysis-pKa-PFAS_SuppInfo_pKaTables.xlsx"
},
{
"title": "Lazare_Hydrolysis-pKa-PFAS_si_001.pdf",
"mediaType": "application/pdf",
"downloadURL": "https://pasteur.epa.gov/uploads/10.23719/1531665/Lazare_Hydrolysis-pKa-PFAS_si_001.pdf"
}
]
|
| identifier | https://doi.org/10.23719/1531665 |
| keyword |
[
"PFAS",
"acid dissociation constant",
"hydrolysis",
"kinetics",
"qsar"
]
|
| license | https://pasteur.epa.gov/license/sciencehub-license.html |
| modified | 2025-05-16 |
| programCode |
[
"020:000"
]
|
| publisher |
{
"name": "U.S. EPA Office of Research and Development (ORD)",
"subOrganizationOf": {
"name": "U.S. Environmental Protection Agency",
"subOrganizationOf": {
"name": "U.S. Government"
}
}
}
|
| references |
[
"https://doi.org/10.1021/acs.est.4c11596"
]
|
| rights |
null
|
| title | pKa Data-driven Insights to Multiple Linear Regression Hydrolysis QSARs: Applicability to Perfluorinated Alkyl Esters |
