{"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.). \n\nThis dataset is associated with the following publication:\nStevens, 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": [{"downloadURL": "https://pasteur.epa.gov/uploads/10.23719/1412936/PCBsPBDEsPCDDsPAHs_PhysChemProp_CalculatedValues.xlsx", "mediaType": "application/vnd.openxmlformats-officedocument.spreadsheetml.sheet", "title": "PCBsPBDEsPCDDsPAHs_PhysChemProp_CalculatedValues.xlsx"}, {"downloadURL": "https://pasteur.epa.gov/uploads/10.23719/1412936/PCBsPBDEsPCDDsPAHs_PhysChemProp_LitValues.xlsx", "mediaType": "application/vnd.openxmlformats-officedocument.spreadsheetml.sheet", "title": "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"}