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).
Resources
| Name | Format | Description | Link |
|---|---|---|---|
| PCBsPBDEsPCDDsPAHs_PhysChemProp_CalculatedValues.xlsx | XLS | PCBsPBDEsPCDDsPAHs_PhysChemProp_CalculatedValues.xlsx | Open resource |
| PCBsPBDEsPCDDsPAHs_PhysChemProp_LitValues.xlsx | XLS | PCBsPBDEsPCDDsPAHs_PhysChemProp_LitValues.xlsx | Open resource |