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Related Experiment Videos

Quantitative structure-property relationships for predicting Henry's law constant from molecular structure.

John C Dearden1, Gerrit Schüürmann

  • 1School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool L3 3AF, United Kingdom.

Environmental Toxicology and Chemistry
|August 20, 2003
PubMed
Summary

This review compares over 40 models predicting Henry's law constant (H) from molecular structure. The bond contribution method in HENRYWIN showed the best performance for predicting H and air-water partition coefficient (Kaw).

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Area of Science:

  • Environmental Chemistry
  • Computational Chemistry
  • Chemical Engineering

Background:

  • Accurate prediction of Henry's law constant (H) and air-water partition coefficient (Kaw) is crucial for environmental fate modeling.
  • Numerous computational methods exist, including incremental, regression-based, and quantum chemical approaches, to estimate H from molecular structure.

Purpose of the Study:

  • To review and comparatively analyze over 40 methods for predicting Henry's law constant (H) from molecular structure.
  • To evaluate the performance of selected incremental and quantum chemical continuum-solvation models using a diverse test set of 700 compounds.

Main Methods:

  • Literature review of methods predicting H from molecular structure without experimental data.
  • Comparative performance analysis of eight incremental methods and four continuum-solvation models.

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  • Validation using a test set of 700 compounds, including complex and drug-like structures.

    • Main Results:

    • Significant variations in prediction accuracy and applicability range were observed among the evaluated methods.
    • Prediction performance generally decreased with decreasing Henry's law constant values.
    • The bond contribution method, as implemented in the HENRYWIN software, demonstrated the best performance with q2=0.87 and a standard error of 1.03 log units.

    Conclusions:

    • No single method universally excels across all compound types and H ranges.
    • Quantum chemical methods exhibited surprisingly large individual prediction errors for some compounds.
    • The HENRYWIN software's bond contribution method is recommended for predicting Henry's law constant from molecular structure.