Rapid Experimental Estimates of Physicochemical Properties
We have performed high-throughput experimental estimates of five physicochemical properties for a set of 200 chemicals to evaluate the consistency with previous measurements, factors impacting consistency and experimental success, and the applicability domain of the new data in relation to previously measured data and predictive models.
This dataset is associated with the following publication:
Nicolas, C., K. Mansouri, K. Phillips, C. Grulke, A. Richard, A. Williams, J. Rabinowitz, K. Isaacs, A. Yau, and J. Wambaugh. (ENVIRONMENTAL SCIENCE and TECHNOLOGY) Rapid Experimental Estimates of Physicochemical Properties to Inform Models and Testing. ENVIRONMENTAL SCIENCE & TECHNOLOGY. American Chemical Society, Washington, DC, USA, 636: 901-909, (2018).
Resources
2 resources available
-
SI_tables.xlsx
APPLICATION/VND.OPENXMLFORMATS-OFFICEDOCUMENT.SPREADSHEETML.SHEET -
Supplemental_PhysChem_Submitted.docx
APPLICATION/VND.OPENXMLFORMATS-OFFICEDOCUMENT.WORDPROCESSINGML.DOCUMENT
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Complete Metadata
| @type | dcat:Dataset |
|---|---|
| accessLevel | public |
| bureauCode |
[
"020:00"
]
|
| contactPoint |
{
"fn": "John Wambaugh",
"hasEmail": "mailto:wambaugh.john@epa.gov"
}
|
| description | We have performed high-throughput experimental estimates of five physicochemical properties for a set of 200 chemicals to evaluate the consistency with previous measurements, factors impacting consistency and experimental success, and the applicability domain of the new data in relation to previously measured data and predictive models. This dataset is associated with the following publication: Nicolas, C., K. Mansouri, K. Phillips, C. Grulke, A. Richard, A. Williams, J. Rabinowitz, K. Isaacs, A. Yau, and J. Wambaugh. (ENVIRONMENTAL SCIENCE and TECHNOLOGY) Rapid Experimental Estimates of Physicochemical Properties to Inform Models and Testing. ENVIRONMENTAL SCIENCE & TECHNOLOGY. American Chemical Society, Washington, DC, USA, 636: 901-909, (2018). |
| distribution |
[
{
"title": "SI_tables.xlsx",
"mediaType": "application/vnd.openxmlformats-officedocument.spreadsheetml.sheet",
"downloadURL": "https://pasteur.epa.gov/uploads/10.23719/1395223/SI_tables.xlsx"
},
{
"title": "Supplemental_PhysChem_Submitted.docx",
"mediaType": "application/vnd.openxmlformats-officedocument.wordprocessingml.document",
"downloadURL": "https://pasteur.epa.gov/uploads/10.23719/1395223/Supplemental_PhysChem_Submitted.docx"
}
]
|
| identifier | https://doi.org/10.23719/1395223 |
| keyword |
[
"ExpoCast",
"QSAR modeling",
"exposure",
"physicochemical properties",
"quantitative structure activity relationship (QSAR)"
]
|
| license | https://pasteur.epa.gov/license/sciencehub-license.html |
| modified | 2017-09-27 |
| 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/10.1016/j.scitotenv.2018.04.266"
]
|
| rights |
null
|
| title | Rapid Experimental Estimates of Physicochemical Properties |
