Parent phototransformation and product formation rates from internal and external evaluation datasets
Tables S1 and S2 provide photolysis transformation rate data compiled from the scientific literature and EFSA reports, respectively. Table S3 provides rank assignments for each transformation scheme in the CTS reaction library for direct photolysis. The Documentation sheet provides SMILES strings for example parent molecules and reported photolysis transformation products.
This dataset is associated with the following publication:
Yuan, C., C. Stevens, and E. Weber. Prioritizing Direct Photolysis Products Predicted by the Chemical Transformation Simulator: Relative Reasoning and Absolute Ranking. ENVIRONMENTAL SCIENCE & TECHNOLOGY. American Chemical Society, Washington, DC, USA, online, (2021).
Complete Metadata
| accessLevel | public |
|---|---|
| bureauCode |
[
"020:00"
]
|
| contactPoint |
{
"fn": "Caroline Stevens",
"hasEmail": "mailto:stevens.caroline@epa.gov"
}
|
| description | Tables S1 and S2 provide photolysis transformation rate data compiled from the scientific literature and EFSA reports, respectively. Table S3 provides rank assignments for each transformation scheme in the CTS reaction library for direct photolysis. The Documentation sheet provides SMILES strings for example parent molecules and reported photolysis transformation products. This dataset is associated with the following publication: Yuan, C., C. Stevens, and E. Weber. Prioritizing Direct Photolysis Products Predicted by the Chemical Transformation Simulator: Relative Reasoning and Absolute Ranking. ENVIRONMENTAL SCIENCE & TECHNOLOGY. American Chemical Society, Washington, DC, USA, online, (2021). |
| distribution |
[
{
"title": "Yuan_etal_2021_SI_003_PhotolysisRateData.xlsx",
"mediaType": "application/vnd.openxmlformats-officedocument.spreadsheetml.sheet",
"downloadURL": "https://pasteur.epa.gov/uploads/10.23719/1520579/Yuan_etal_2021_SI_003_PhotolysisRateData.xlsx"
}
]
|
| identifier | https://doi.org/10.23719/1520579 |
| keyword |
[
"cheminformatics",
"environmental transformations",
"photochemical",
"photolysis",
"phototransformations",
"predictive models",
"reaction library"
]
|
| license | https://pasteur.epa.gov/license/sciencehub-license.html |
| modified | 2021-04-01 |
| 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.0c08745"
]
|
| rights |
null
|
| title | Parent phototransformation and product formation rates from internal and external evaluation datasets |
