QSAR approach to estimation of the distribution of xenobiotics and the target organ in the body.
QSAR analysis is one of the methods of predicting toxicity and it is also used in theoretical studies. This study is devoted to transport and distribution processes in the body. The use of QSAR analysis for predicting tissue-gas and tissue-tissue partition coefficients (biosolubility and tissue selectivity) was demonstrated. The estimation is carried out by a series of correlation equations for individual tissues /1/ using oil-gas and water-gas partition coefficients. Biosolubilities are used mostly in physiologically-based simulation models for predicting the distribution of xenobiotics among body tissues and liquids. Tissue selectivities can be used for estimating a target site of a xenobiotic which is not necessarily a critical site. Estimates obtained for some halogenated hydrocarbons were compared with estimates calculated using Paterson's and Mackay's /2/ data and with experimentally obtained biosolubilities. The estimates generated by the QSAR approach differed from the experimental values by not more than 50%, which represents a reasonable performance.
Tichý
M
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Institute of Hygiene and Epidemiology, Praha, Czechoslovakia.
D055598:Chemical Phenomena; D002627:Chemistry, Physical; D005740:Gases / Q000737:chemistry; D006801:Humans; D007700:Kinetics; D012995:Solubility; D013329:Structure-Activity Relationship; D015262:Xenobiotics / Q000737:chemistry / Q000493:pharmacokinetics*
D005740:Gases; D015262:Xenobiotics