Hydrolysis Rate Data and Activation Energy Values (Supporting Information for doi 10.1021/acs.est.6b05412)
Description
This dataset consists of rate constants, half-lives and activation energy values for hydrolysis of organic chemicals compiled from journal publications and regulatory reports. The dataset was used to develop a ranked library of transformation reaction schemes for abiotic hydrolysis of organic chemicals under environmentally relevant conditions. The spreadsheet file HydrolysisRateConstants_est6b05412.xlsx contains a compilation of 187 literature-reported hydrolysis half-lives adjusted to pH 5, 7 and 9 and temperature of 25°C. The spreadsheet file HydrolysisActivationEnergy_est6b05412.xlsx contains a compilation of 58 literature-reported activation energies for hydrolysis reaction schemes.
This dataset is associated with the following publication:
Stevens, C., J. Patel, J. Jones, and E. Weber. Prediction of Hydrolysis Products of Organic Chemicals under Environmental pH Conditions. ENVIRONMENTAL SCIENCE & TECHNOLOGY. American Chemical Society, Washington, DC, USA, 51(9): 5008–5016, (2017).
Resources
| Name |
Format |
Description |
Link |
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53 |
HydrolysisActivationEnergy_est6b05412.xlsx |
https://pasteur.epa.gov/uploads/630/HydrolysisActivationEnergy_est6b05412.xlsx |
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53 |
HydrolysisRateConstants_est6b05412.xlsx |
https://pasteur.epa.gov/uploads/630/HydrolysisRateConstants_est6b05412.xlsx |
Tags
- reaction-library
- transformations
- hydrolysis
- cheminformatics
- predictive-models