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Related Experiment Videos

Selecting internally consistent physicochemical properties of organic compounds.

Andreas Beyer1, Frank Wania, Todd Gouin

  • 1Institute of Environmental Systems Research, University of Osnabrück, Germany.

Environmental Toxicology and Chemistry
|May 16, 2002
PubMed
Summary

This study presents a mathematical method to derive consistent chemical partitioning parameters from experimental data, accounting for measurement reliability and temperature effects. The approach ensures thermodynamic consistency for properties like vapor pressure and solubility.

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Area of Science:

  • Environmental Chemistry
  • Physical Chemistry
  • Computational Chemistry

Background:

  • Accurate chemical property data are crucial for environmental fate and transport modeling.
  • Existing experimental data for partitioning coefficients (e.g., vapor pressure, water solubility) often exhibit inconsistencies.
  • Thermodynamic constraints must be considered for reliable chemical property values.

Purpose of the Study:

  • To develop a robust mathematical method for selecting internally consistent chemical partitioning parameters.
  • To integrate all available experimental measurements, considering their reliability.
  • To address the temperature dependence and partial miscibility effects on these properties.

Main Methods:

  • A mathematical procedure is employed to find a single set of partitioning parameters minimally divergent from experimental values.

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  • Weighing factors are used to incorporate information about the uncertainty of reported experimental data.
  • The method accounts for the temperature dependence of chemical properties and partial miscibility in the octanol-water system.

    • Main Results:

    • A consistent set of partitioning parameters was derived for 50 diverse chemicals, primarily aromatics.
    • The method successfully integrated multiple, often conflicting, experimental measurements.
    • The derived data sets demonstrate improved internal consistency and thermodynamic validity.

    Conclusions:

    • The presented method provides a reliable approach to generate consistent chemical property data from experimental measurements.
    • This approach enhances the accuracy of environmental modeling by providing thermodynamically sound input parameters.
    • The study offers a valuable resource of validated partitioning coefficients for a range of chemicals.