| Title: | Air to liver partition coefficients for volatile organic compounds and blood to liver partition coefficients for volatile organic compounds and drugs |
| Author(s): | Abraham MH; Ibrahim A; Acree WE; |
| Address: | "Department of Chemistry, University College London, 20 Gordon Street, London, Middlesex WC1H OAJ, UK. m.h.abraham@ucl.ac.uk" |
| DOI: | 10.1016/j.ejmech.2006.12.011 |
| ISSN/ISBN: | 0223-5234 (Print) 0223-5234 (Linking) |
| 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" |
| Keywords: | "*Air Animals Humans Linear Models Liver/*metabolism Models, Biological Organic Chemicals/*blood/chemistry/*metabolism Predictive Value of Tests Rats Thermodynamics Tissue Distribution Volatilization;" |
| Notes: | "MedlineAbraham, Michael H Ibrahim, Adam Acree, William E Jr eng France 2007/02/13 Eur J Med Chem. 2007 Jun; 42(6):743-51. doi: 10.1016/j.ejmech.2006.12.011. Epub 2007 Jan 9" |
