Compilations of measured and calculated physicochemical property values for PCBs, PBDEs, PCDDs and PAHs

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
53 PCBsPBDEsPCDDsPAHs_PhysChemProp_LitValues.xlsx https://pasteur.epa.gov/uploads/10.23719/1412936/PCBsPBDEsPCDDsPAHs_PhysChemProp_LitValues.xlsx
53 PCBsPBDEsPCDDsPAHs_PhysChemProp_CalculatedValues.xlsx https://pasteur.epa.gov/uploads/10.23719/1412936/PCBsPBDEsPCDDsPAHs_PhysChemProp_CalculatedValues.xlsx

Tags

  • pahs
  • physicochemical-property
  • pbdes
  • kow
  • water-solubility
  • pcdds
  • pcbs
  • cheminformatics
  • qsar
  • vapor-pressure
  • melting-point
  • predictive-models

Topics

Categories