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, K(liver), of VOCs have been collected from the literature. For 124 VOCs, application of the Abraham solvation equation to logK(liver) yielded a correlation equation with R(2)=0.927 and SD=0.26 log units. Combination of the logK(liver) values with logK(blood) values leads to in vitro blood to liver partition coefficients, as logP(liver) for VOCs; an Abraham solvation equation can correlate 125 such values with R(2)=0.583 and SD=0.23 log units. Values of in vivo logP(liver) for 85 drugs were collected, and were correlated with R(2)=0.522 and SD=0.42 log units. When the logP(liver) values for VOCs and drugs were combined, an Abraham solvation equation could correlate the 210 compounds with R(2)=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 logP(liver) values with an average error of 0.05 and a standard deviation of 0.34 log units.
Abraham
Michael H
MH
Department of Chemistry, University College London, 20 Gordon Street, London, Middlesex WC1H OAJ, UK. m.h.abraham@ucl.ac.uk
Ibrahim
Adam
A
Acree
William E
WE
D000388:Air; D000818:Animals; D006801:Humans; D016014:Linear Models; D008099:Liver / Q000378:metabolism*; D008954:Models, Biological; D009930:Organic Chemicals / Q000097:blood* / Q000737:chemistry / Q000378:metabolism*; D011237:Predictive Value of Tests; D051381:Rats; D013816:Thermodynamics; D014018:Tissue Distribution; D014835:Volatilization
D009930:Organic Chemicals