Reported photolysis products (DB-J-ENV and DB-EFSA-ENV)
The dataset file contains a list of parent compound names and standardized SMILES strings for both the parent compounds and reported transformation products. The data in the DB-J-ENV tab was compiled from journal publications, and the data in the DB-EFSA-ENV tab was compiled from European Food Safety Authority (EFSA) reports.
This dataset is associated with the following publication:
Yuan, C., C. Stevens, and E. Weber. Reaction Library to Predict Direct Photochemical Transformation Products of Environmental Organic Contaminants in Sunlit Aquatic Systems. ENVIRONMENTAL SCIENCE & TECHNOLOGY. American Chemical Society, Washington, DC, USA, 54(12): 7271–7279, (2020).
Resources
1 resource available
-
Product_Structure_Datafile.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 | The dataset file contains a list of parent compound names and standardized SMILES strings for both the parent compounds and reported transformation products. The data in the DB-J-ENV tab was compiled from journal publications, and the data in the DB-EFSA-ENV tab was compiled from European Food Safety Authority (EFSA) reports. This dataset is associated with the following publication: Yuan, C., C. Stevens, and E. Weber. Reaction Library to Predict Direct Photochemical Transformation Products of Environmental Organic Contaminants in Sunlit Aquatic Systems. ENVIRONMENTAL SCIENCE & TECHNOLOGY. American Chemical Society, Washington, DC, USA, 54(12): 7271–7279, (2020). |
| distribution |
[
{
"title": "Product_Structure_Datafile.xlsx",
"mediaType": "application/vnd.openxmlformats-officedocument.spreadsheetml.sheet",
"downloadURL": "https://pasteur.epa.gov/uploads/10.23719/1517594/Product_Structure_Datafile.xlsx"
}
]
|
| identifier | https://doi.org/10.23719/1517594 |
| keyword |
[
"cheminformatics",
"environmental transformations",
"photochemical",
"photolysis",
"phototransformations",
"predictive models",
"reaction library"
]
|
| license | https://pasteur.epa.gov/license/sciencehub-license.html |
| modified | 2020-01-09 |
| 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.0c00484"
]
|
| rights |
null
|
| title | Reported photolysis products (DB-J-ENV and DB-EFSA-ENV) |
