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Partitioning and lipophilicity in quantitative structure-activity relationships.

J C Dearden

    Environmental Health Perspectives
    |September 1, 1985
    PubMed
    Summary

    The partition coefficient is crucial for understanding drug behavior and predicting biological activity. This property influences xenobiotic transport and binding, correlating with other molecular descriptors and chromatographic parameters.

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    Area of Science:

    • Medicinal Chemistry
    • Pharmacokinetics
    • Computational Chemistry

    Background:

    • The partition coefficient (log P) historically dominates quantitative structure-activity relationships (QSARs).
    • Understanding xenobiotic behavior in vivo requires knowledge of transport and binding mechanisms.
    • Lipophilicity, represented by the partition coefficient, is a key factor in these processes.

    Purpose of the Study:

    • To review the historical significance of the partition coefficient in QSAR.
    • To explore mathematical models of in vivo transport and binding.
    • To demonstrate the utility of the partition coefficient and related properties in predicting biological activity and structural information.

    Main Methods:

    • Review of historical data and mathematical models for in vivo transport and binding.
    • Analysis of correlations between partition coefficient and bulk properties (molecular weight, volume, surface area).
    • Examination of relationships between partition coefficient, chromatographic parameters, and aqueous solubility.

    Main Results:

    • Partitioning is confirmed as the primary mechanism for xenobiotic transport in vivo.
    • The partition coefficient correlates well with bulk properties and chromatographic parameters, enabling QSAR development.
    • Aqueous solubility can be predicted from partition coefficient, even for solid compounds.

    Conclusions:

    • The partition coefficient is a fundamental parameter in QSAR, significantly impacting the in vivo behavior of xenobiotics.
    • Chromatographic parameters and aqueous solubility can serve as valuable surrogates for partition coefficient in QSAR studies.
    • Partition coefficient, especially with enthalpy and entropy data, offers valuable structural insights.

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