Compilations of measured and calculated physicochemical property values for PCBs, PBDEs, PCDDs and PAHs
The dataset consists of compilations of measured and calculated physicochemical property values for PCBs, PBDEs, PCDDs and PAHs. The properties included in this dataset are the octanol-water partition coefficient, melting point, vapor pressure and water solubility. The measured property values were obtained from a critical review of the scientific literature. The calculated values were obtained using the following applications: ACD/Percepta, ChemAxon Plugin Calculators, EPI Suite, NICEATM, Online Chemical Modeling Environment (OCHEM), OPERA, SPARC, and Toxicity Estimation Software Tool (T.E.S.T.).
This dataset is associated with the following publication:
Stevens, C., J. Patel, M. Koopmans, J. Olmstead, S. Hilal, N. Pope, E. Weber, and K. Wolfe. Demonstration of a consensus approach for the calculation of physicochemical properties required for environmental fate assessments. CHEMOSPHERE. Elsevier Science Ltd, New York, NY, USA, 194: 94-106, (2018).
Complete Metadata
| accessLevel | public |
|---|---|
| bureauCode |
[
"020:00"
]
|
| contactPoint |
{
"fn": "Caroline Stevens",
"hasEmail": "mailto:stevens.caroline@epa.gov"
}
|
| description | The dataset consists of compilations of measured and calculated physicochemical property values for PCBs, PBDEs, PCDDs and PAHs. The properties included in this dataset are the octanol-water partition coefficient, melting point, vapor pressure and water solubility. The measured property values were obtained from a critical review of the scientific literature. The calculated values were obtained using the following applications: ACD/Percepta, ChemAxon Plugin Calculators, EPI Suite, NICEATM, Online Chemical Modeling Environment (OCHEM), OPERA, SPARC, and Toxicity Estimation Software Tool (T.E.S.T.). This dataset is associated with the following publication: Stevens, C., J. Patel, M. Koopmans, J. Olmstead, S. Hilal, N. Pope, E. Weber, and K. Wolfe. Demonstration of a consensus approach for the calculation of physicochemical properties required for environmental fate assessments. CHEMOSPHERE. Elsevier Science Ltd, New York, NY, USA, 194: 94-106, (2018). |
| distribution |
[
{
"title": "PCBsPBDEsPCDDsPAHs_PhysChemProp_CalculatedValues.xlsx",
"mediaType": "application/vnd.openxmlformats-officedocument.spreadsheetml.sheet",
"downloadURL": "https://pasteur.epa.gov/uploads/10.23719/1412936/PCBsPBDEsPCDDsPAHs_PhysChemProp_CalculatedValues.xlsx"
},
{
"title": "PCBsPBDEsPCDDsPAHs_PhysChemProp_LitValues.xlsx",
"mediaType": "application/vnd.openxmlformats-officedocument.spreadsheetml.sheet",
"downloadURL": "https://pasteur.epa.gov/uploads/10.23719/1412936/PCBsPBDEsPCDDsPAHs_PhysChemProp_LitValues.xlsx"
}
]
|
| identifier | https://doi.org/10.23719/1412936 |
| keyword |
[
"Kow",
"PAHs",
"PBDEs",
"PCBs",
"PCDDs",
"cheminformatics",
"melting point",
"physicochemical property",
"predictive models",
"qsar",
"vapor pressure",
"water solubility"
]
|
| license | https://pasteur.epa.gov/license/sciencehub-license.html |
| modified | 2017-12-13 |
| 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/10.1016/j.chemosphere.2017.11.137"
]
|
| rights |
null
|
| title | Compilations of measured and calculated physicochemical property values for PCBs, PBDEs, PCDDs and PAHs |
