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Atom/fragment contribution method for estimating octanol-water partition coefficients

W M Meylan1, P H Howard

  • 1Syracuse Research Corporation, NY 13210.

Journal of Pharmaceutical Sciences
|January 1, 1995
PubMed
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The atom/fragment contribution (AFC) method accurately estimates the log octanol-water partition coefficient (log P) for organic compounds. This novel approach offers a statistically superior and more comprehensive alternative to existing log P estimation methods.

Area of Science:

  • Computational Chemistry
  • Quantitative Structure-Property Relationships (QSPR)

Background:

  • The log octanol-water partition coefficient (log P) is a crucial parameter in drug discovery and environmental science.
  • Accurate estimation of log P is essential for predicting compound behavior and properties.
  • Existing methods for log P estimation face challenges such as 'missing fragments'.

Purpose of the Study:

  • To develop and validate a novel atom/fragment contribution (AFC) method for estimating log P.
  • To provide a statistically superior and more comprehensive alternative to existing log P estimation techniques.

Main Methods:

  • Determined atom/fragment contribution values for 130 chemical substructures using multiple linear regression on 1120 compounds with measured log P values.
  • Identified 235 correction factors for substructure orientations using an additional 1231 compounds.

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  • Estimated log P by summing atom/fragment contributions and correction factors for each compound structure.

    • Main Results:

    • The AFC method achieved a high correlation coefficient (r2=0.98) and low error (ME=0.16) on a training set of 2351 compounds.
    • Validation on a separate set of 6055 compounds yielded strong results (r2=0.943, SD=0.408, ME=0.31).
    • The method predicts log P within +/- 0.8 log units for over 96% of 8406 compounds and avoids 'missing fragments'.

    Conclusions:

    • The AFC method provides a robust, accurate, and comprehensive approach for estimating log P.
    • This statistically superior method overcomes limitations of previous log P estimation techniques.
    • The AFC method is highly effective for predicting physicochemical properties of organic compounds.