A Multiple Linear Regression Approach to the Estimation of Carboxylic Acid Ester and Lactone Alkaline Hydrolysis Rate Constants
The dataset contains identifying information (name, SMILES string), measured hydrolysis rate constants, and calculated molecular descriptors for 223 carboxylic acid esters and 108 lactones. The descriptors include pKa values, charge (and electronegativity), charge density (by Hückel analysis), and steric parameters (both topological and geometrical).
This dataset is associated with the following publication:
Lazare, J., C. Stevens, and E. Weber. A multiple linear regression approach to the estimation of carboxylic acid ester and lactone alkaline hydrolysis rate constants. SAR AND QSAR IN ENVIRONMENTAL RESEARCH. Taylor & Francis, Inc., Philadelphia, PA, USA, 34(3): 183-210, (2023).
Complete Metadata
| accessLevel | public |
|---|---|
| bureauCode |
[
"020:00"
]
|
| contactPoint |
{
"fn": "Caroline Stevens",
"hasEmail": "mailto:stevens.caroline@epa.gov"
}
|
| description | The dataset contains identifying information (name, SMILES string), measured hydrolysis rate constants, and calculated molecular descriptors for 223 carboxylic acid esters and 108 lactones. The descriptors include pKa values, charge (and electronegativity), charge density (by Hückel analysis), and steric parameters (both topological and geometrical). This dataset is associated with the following publication: Lazare, J., C. Stevens, and E. Weber. A multiple linear regression approach to the estimation of carboxylic acid ester and lactone alkaline hydrolysis rate constants. SAR AND QSAR IN ENVIRONMENTAL RESEARCH. Taylor & Francis, Inc., Philadelphia, PA, USA, 34(3): 183-210, (2023). |
| distribution |
[
{
"title": "CAEandLactoneHydrolysisDataset_final.xlsx",
"mediaType": "application/vnd.openxmlformats-officedocument.spreadsheetml.sheet",
"downloadURL": "https://pasteur.epa.gov/uploads/10.23719/1528417/CAEandLactoneHydrolysisDataset_final.xlsx"
}
]
|
| identifier | https://doi.org/10.23719/1528417 |
| keyword |
[
"Predictive model",
"cheminformatics",
"hydrolysis",
"qsar",
"rate constant"
]
|
| license | https://pasteur.epa.gov/license/sciencehub-license.html |
| modified | 2023-03-28 |
| 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/10.1080/1062936x.2023.2188608"
]
|
| rights |
null
|
| title | A Multiple Linear Regression Approach to the Estimation of Carboxylic Acid Ester and Lactone Alkaline Hydrolysis Rate Constants |
