Air to Blood Distribution of Volatile Organic Compounds: A Linear Free Energy Analysis

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Article on air to blood distribution of volatile organic compounds and a linear free energy analysis.

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8 p.

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Abraham, M. H. (Michael H.); Ibrahim, Adam & Acree, William E. (William Eugene) April 23, 2005.

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Article on air to blood distribution of volatile organic compounds and a linear free energy analysis.

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8 p.

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Abstract: Partition coefficients, Kblood, for volatile organic compounds from air to blood have been collected for 155 compounds (air to human blood) and 127 compounds (air to rat blood). For 86 common compounds, the average error, AE, between the two sets of log Kblood values is 0.12 log units, somewhat smaller than our estimated interlaboratory average SD value of around 0.16 log units. We conclude that with regard to experimental errors, there is no significant difference between Kblood values in human blood and in rat blood. There are 196 compounds for which either or both Kblood (human) and Kblood (rat) are available. A training set of 98 compounds could be fitted with the Abraham solvation parameters with R2 = 0.933 and SD = 0.34 log units. The training equation was then used to predict the test set of values with AE = 0.04 log units, SD = 0.33 log units, and an average absolute error, AAE, of 0.25 log units. A second training and test set yielded similar values:‚ÄČ AE = 0.01, SD = 0.39, and AAE = 0.29 log units. It is concluded that it is possible to construct an equation capable of predicting further values of log Kblood to around 0.30 log units. Because the descriptors used in the correlation equations can be predicted from structure, it is now possible to predict log Kblood for any chemical structure.

Reprinted with permission from the Chemical Research and Toxicology journal. Copyright 2005 American Chemical Society.

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  • Chemical Research in Toxicology, 2005, Washington D.C.: American Chemical Society, pp. 904-911

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  • Publication Title: Chemical Research in Toxicology
  • Volume: 18
  • Issue: 5
  • Page Start: 904
  • Page End: 911
  • Peer Reviewed: Yes

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  • April 23, 2005

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  • July 18, 2014, 11:30 a.m.

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  • Jan. 9, 2015, 5:14 p.m.

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Abraham, M. H. (Michael H.); Ibrahim, Adam & Acree, William E. (William Eugene). Air to Blood Distribution of Volatile Organic Compounds: A Linear Free Energy Analysis, article, April 23, 2005; [Washington, D.C.]. (digital.library.unt.edu/ark:/67531/metadc307096/: accessed November 21, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.