A model-based dependence of the human tissue/blood partition coefficients of chemicals on lipophilicity and tissue composition

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Abstract

Partitioning of up to thirty-six nonionizable chemicals between seven tissues (fat, liver, brain, kidney, muscle, lung, heart and blood in humans was modeled using membrane accumulation, protein binding, and distribution in the aqueous phases as relevant processes. The extent of membrane accumulation and protein binding of individual compounds was described as the Collander-type function of their lipophilicity expressed by the 1-octanol/water partition coefficients. The resulting model-based expression described satisfactorily the tissue/blood partition coefficients as a nonlinear function of lipophilicity and tissue composition (a standard content of lipids, proteins, and water). The calibrated model is suitable for prediction of the tissue/blood partition coefficients for non-amphiphilic nonionizable chemicals with the 1-octanol/water partition coefficients varying between 0.01 and 100,000, i.e. practically in the whole range for which equilibrium tissue/blood distribution can be used in physiologically based pharmacokinetic models.

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Baláž, Š., & Lukáčová, V. (1999). A model-based dependence of the human tissue/blood partition coefficients of chemicals on lipophilicity and tissue composition. Quantitative Structure-Activity Relationships, 18(4), 361–368. https://doi.org/10.1002/(SICI)1521-3838(199910)18:4<361::AID-QSAR361>3.0.CO;2-A

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