title: Air to liver partition coefficients for volatile organic compounds and blood to liver partition coefficients for volatile organic compounds and drugs.
abstract: 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.
authors.affiliation: Department of Chemistry, University College London, 20 Gordon Street, London, Middlesex WC1H OAJ, UK. m.h.abraham@ucl.ac.uk
authors.forename: Michael H
authors.initials: MH
authors.lastname: Abraham
authors.forename: Adam
authors.initials: A
authors.lastname: Ibrahim
authors.forename: William E
authors.initials: WE
authors.lastname: Acree
mesh_terms: 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
chemical_list: D009930:Organic Chemicals