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. 1990;64(7):594-6.
doi: 10.1007/BF01971841.

Use of linear free energy relationships in toxicology: prediction of partition coefficients of volatile lipophilic compounds

G A Csanády  1 , R J Laib
Affiliations

Use of linear free energy relationships in toxicology: prediction of partition coefficients of volatile lipophilic compounds

G A Csanády et al. Arch Toxicol. 1990.

Abstract

A relationship between the partition coefficient (P) and the boiling point (TBp, expressed in degrees Kelvin) was derived as TBp = alpha *ln(P) + beta. The relationship is based on the Clausius-Clapeyron equation and is valid for volatile lipophilic compounds, when one of the phases is air. Specific tissue/air and whole animal/air partition coefficients, as published in the literature, were used to validate the equation.

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