Air to liver partition coefficients for volatile organic compounds and blood to liver partition coefficients for volatile organic compounds and drugs

Values of in vitro air to liver partition coefficients, Kliver, of VOCs have been collected from the literature. For 124 VOCs, application of the Abraham solvation equation to log Kliver yielded a correlation equation with R2 = 0.927 and SD = 0.26 log units. Combination of the log Kliver values with log Kblood values leads to in vitro blood to liver partition coefficients, as log Pliver for VOCs; an Abraham solvation equation can correlate 125 such values with R2 = 0.583 and SD = 0.23 log units. Values of in vivo log Pliver for 85 drugs were collected, and were correlated with R2 = 0.522 and SD = 0.42 log units. When the log Pliver values for VOCs and drugs were combined, an Abraham solvation equation could correlate the 210 compounds with R2 = 0.544 and SD = 0.32 log units. Division of the 210 compounds into a training set and a test set, each of 105 compounds, showed that the training equation could predict log Pliver values with an average error of 0.05 and a standard deviation of 0.34 log units.

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