Hydrolysis Rate Data and Activation Energy Values (Supporting Information for doi 10.1021/acs.est.6b05412)
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
2 resources available
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HydrolysisActivationEnergy_est6b05412.xlsx
APPLICATION/VND.OPENXMLFORMATS-OFFICEDOCUMENT.SPREADSHEETML.SHEET -
HydrolysisRateConstants_est6b05412.xlsx
APPLICATION/VND.OPENXMLFORMATS-OFFICEDOCUMENT.SPREADSHEETML.SHEET
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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 | 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). |
| distribution |
[ { "title": "HydrolysisActivationEnergy_est6b05412.xlsx", "mediaType": "application/vnd.openxmlformats-officedocument.spreadsheetml.sheet", "downloadURL": "https://pasteur.epa.gov/uploads/630/HydrolysisActivationEnergy_est6b05412.xlsx" }, { "title": "HydrolysisRateConstants_est6b05412.xlsx", "mediaType": "application/vnd.openxmlformats-officedocument.spreadsheetml.sheet", "downloadURL": "https://pasteur.epa.gov/uploads/630/HydrolysisRateConstants_est6b05412.xlsx" } ] |
| identifier | A-4b8n-630 |
| keyword |
[ "cheminformatics", "hydrolysis", "predictive models", "reaction library", "transformations" ] |
| license | https://pasteur.epa.gov/license/sciencehub-license.html |
| modified | 2016-07-13 |
| programCode |
[ "020:095" ] |
| 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.6b05412" ] |
| rights |
null
|
| title | Hydrolysis Rate Data and Activation Energy Values (Supporting Information for doi 10.1021/acs.est.6b05412) |
