ArticleJournal of breath research2016
Prediction of blood:air and fat:air partition coefficients of volatile organic compounds for the interpretation of data in breath gas analysis.
Article in Journal of breath research, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
8 citing papers in PubMed.
- HEX-1 reduces colitis-driven colorectal cancer via inactivating the prolyl isomerase PIN1 sensitization and remodeling the gut microbiota.Discover oncology · 2025Article
- Tolterodine is a novel candidate for assessing CYP3A4 activity through metabolic volatiles to predict drug responses.Scientific reports · 2025Article
- In Vitro Hepatic Metabolism Input Parameters Support Toxicokinetic Simulations for the Formation of Methoxy Propionic Acid From β-Isomer Propylene Glycol Methyl Ether.Pharmacology research & perspectives · 2024Article
- Novel Models for Accurate Estimation of Air-Blood Partitioning: Applications to Individual Compounds and Complex Mixtures of Neutral Organic Compounds.Journal of chemical information and modeling · 2023Article
- Modelling of Breath and Various Blood Volatilomic Profiles-Implications for Breath Volatile Analysis.Molecules (Basel, Switzerland) · 2022Article
- Standardization procedures for real-time breath analysis by secondary electrospray ionization high-resolution mass spectrometry.Analytical and bioanalytical chemistry · 2019Article
- The Dual Role of the Pervasive "Fattish" Tissue Remodeling With Age.Frontiers in endocrinology · 2019Review
- Distinguishing Petroleum (Crude Oil and Fuel) From Smoke Exposure within Populations Based on the Relative Blood Levels of Benzene, Toluene, Ethylbenzene, and Xylenes (BTEX), Styrene and 2,5-Dimethylfuran by Pattern Recognition Using Artificial Neural Networks.Environmental science & technology · 2018Article
Corrections and comments
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Authors and funding
6 authors.
Funding
Abstract
In this article, a database of blood:air and fat:air partition coefficients (λ b:a and λ 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(2) test = 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.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.