Journal
JOURNAL OF BREATH RESEARCH
Volume 10, Issue 1, Pages -Publisher
IOP Publishing Ltd
DOI: 10.1088/1752-7155/10/1/017103
Keywords
blood:air partition coefficient; fat:blood partition coefficient; VOCs; volatile organic compounds; breath analysis; prediction; volatilome
Categories
Funding
- Austrian Science Fund (FWF) [P24736-B23]
- government of Vorarlberg (Austria)
- European Union's Horizon 2020 Programme for research, technological development and demonstration [644031]
- Austrian Agency for International Cooperation in Education and Research (OeAD-GmbH) [SPA 05/202-FEM_BREATH]
- Austrian Science Fund (FWF) [P 24736] Funding Source: researchfish
Ask authors/readers for more resources
In this article, a database of blood: air and fat: air partition coefficients (lambda b:a and lambda f:a) is reported for estimating 1678 volatile organic compounds recently reported to appear in the volatilome of the healthy human. For this purpose, a quantitative structure-property relationship (QSPR) approach was applied and a novel method for Henry's law constants prediction developed. A random forest model based on Molecular Operating Environment 2D (MOE2D) descriptors based on 2619 literature-reported Henry's constant values was built. The calculated Henry's law constants correlate very well (R-test(2) = 0.967) with the available experimental data. Blood: air and fat: air partition coefficients were calculated according to the method proposed by Poulin and Krishnan using the estimated Henry's constant values. The obtained values correlate reasonably well with the experimentally determined ones for a test set of 90 VOCs (R-2 = 0.95). The provided data aim to fill in the literature data gap and further assist the interpretation of results in studies of the human volatilome.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available