Air to brain, blood to brain and plasma to brain distribution of volatile organic compounds: linear free energy analyses

European Journal of Medicinal Chemistry
Michael H AbrahamWilliam E Acree

Abstract

Partition coefficients, K(brain), for volatile organic compounds, VOCs, from air to brain have been collected for 81 compounds (air to human brain and air to rat brain). For the 81 VOCs a linear free energy equation (LFER) correlates log K(brain) with R(2) = 0.923 and S.D. = 0.346 log units. Use of training and test sets gives a predictive assessment of 0.35-0.40 log units. Combination of log K(brain) with our previously listed values of log K(blood) enables blood to brain partition, as log P(b-brain), to be obtained for 78 VOCs. These values can be correlated with R(2) = 0.725 and S.D. = 0.203 log units; use of training and test sets allows a predictive assessment for log P(b-brain) of 0.16-0.20 log units. Values for air to plasma were available for 21 VOCs. When these data were combined with the data on air to blood and air to brain, values for partition between (blood or plasma) to brain, P(bp-brain), were available for 99 VOCs. A LFER correlates this data with R(2) = 0.703 and S.D.=0.197 log units; use of training and test sets allows a predictive assessment for log P(bp-brain) of 0.15-0.20 log units.

References

May 1, 1987·Xenobiotica; the Fate of Foreign Compounds in Biological Systems·S CacciaR Urso
Jan 1, 1986·International Archives of Occupational and Environmental Health·V Fiserova-Bergerova, M L Diaz
Mar 22, 1957·Science·E NUSSBAUM, J B HURSH

❮ Previous
Next ❯

Citations

Oct 7, 2011·Chemical Senses·Michael H AbrahamWilliam S Cain
May 2, 2009·Journal of Pharmaceutical Sciences·Jurgen MenschPatrick Augustijns
Jul 25, 2014·International Journal of Occupational Medicine and Environmental Health·Marek Jakubowski, Sławomir Czerczak
Mar 24, 2015·Chemistry Central Journal·Jean-Claude BradleyAndrew Sid Lang
May 5, 2017·Journal of the American Chemical Society·Sarah J PikeChristopher A Hunter
Apr 4, 2008·Journal of Environmental Monitoring : JEM·Michael H AbrahamWilliam S Cain
Jan 1, 2009·New Journal of Chemistry = Nouveau Journal De Chimie·Michael H AbrahamJ Enrique Cometto-Muñiz
Mar 7, 2009·Chemical Reviews·Stefan Balaz
Oct 4, 2014·Environmental Science & Technology·Satoshi Endo, Kai-Uwe Goss
Feb 10, 2018·Journal of Chemical Information and Modeling·Mukesh PatelJudith C Madden

❮ Previous
Next ❯

Related Concepts

Related Feeds

Blood Brain Barrier Chips

The blood brain barrier (BBB) is comprised of endothelial cells that regulate the influx and outflux of plasma concentrations. Lab-on-a-chip devices allow scientists to model diseases and mechanisms such as the passage of therapeutic antibodies across the BBB. Discover the latest research on BBB chips here.

Blood Brain Barrier

The blood brain barrier is a border that separates blood from cerebrospinal fluid. Discover the latest search on this highly selective semipermeable membrane here.