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

Values of in vitro gas to lung partition coefficients, K lung, of VOCs have been collected from the literature. For 44 VOCs, application of the Abraham solvation equation to log K lung yielded a correlation with R 2 = 0.968 and S.D. = 0.25 log units. Combination of the log K lung values with log K b...

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Bibliographic Details
Published in:European journal of medicinal chemistry 2008-03, Vol.43 (3), p.478-485
Main Authors: Abraham, Michael H., Ibrahim, Adam, Acree, William E.
Format: Article
Language:English
Subjects:
Abraham equation
Air
Animals
Biological and medical sciences
Blood–lung
Chemical and industrial products toxicology. Toxic occupational diseases
Drugs
General pharmacology
Humans
Hydrogen-bond
Linear free energy relationship
Lung
Lung - metabolism
Medical sciences
Organic Chemicals - blood
Organic Chemicals - chemistry
Organic Chemicals - pharmacokinetics
Partition coefficients
Pharmacokinetics. Pharmacogenetics. Drug-receptor interactions
Pharmacology. Drug treatments
Plasma–lung
Probability
Rats
Tissue Distribution
Toxicology
Various organic compounds
Volatile organic compounds
Volatilization
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Summary:Values of in vitro gas to lung partition coefficients, K lung, of VOCs have been collected from the literature. For 44 VOCs, application of the Abraham solvation equation to log K lung yielded a correlation with R 2 = 0.968 and S.D. = 0.25 log units. Combination of the log K lung values with log K blood values leads to in vitro blood to lung partition coefficients, log P lung for 43 VOCs; an Abraham solvation equation correlated these values with a very poor R 2 = 0.262 but with a very good S.D. = 0.190 log units. Values of in vivo log P lung for 80 drugs were collected, and were correlated with R 2 = 0.647 and S.D. = 0.51 log units. When the log P lung values for VOCs and drugs were combined, an Abraham solvation equation could correlate the 123 compounds with R 2 = 0.676 and S.D. = 0.43 log units. Division of the 123 compounds into a training set and a test set, showed that the training equation could predict log P lung values with an average error of 0.001 and a standard deviation of 0.44 log units; for drugs in the combined test set the average error was 0.02 and the standard deviation 0.43 log units. [Display omitted]
ISSN:0223-5234
1768-3254
DOI:10.1016/j.ejmech.2007.04.002