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dc.contributor.authorKramer, C.en
dc.contributor.authorMochalski, Pawełen
dc.contributor.authorUnterkofler, K.en
dc.contributor.authorAgapiou, Agapiosen
dc.contributor.authorRuzsanyi, V.en
dc.contributor.authorLiedl, K. R.en
dc.creatorKramer, C.en
dc.creatorMochalski, Pawełen
dc.creatorUnterkofler, K.en
dc.creatorAgapiou, Agapiosen
dc.creatorRuzsanyi, V.en
dc.creatorLiedl, K. R.en
dc.date.accessioned2019-11-21T06:20:59Z
dc.date.available2019-11-21T06:20:59Z
dc.date.issued2016
dc.identifier.issn1752-7155
dc.identifier.urihttp://gnosis.library.ucy.ac.cy/handle/7/55748
dc.description.abstractIn 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. © 2016 IOP Publishing Ltd.en
dc.sourceJournal of Breath Researchen
dc.source.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-84962376463&doi=10.1088%2f1752-7155%2f10%2f1%2f017103&partnerID=40&md5=2321a79a3315957d396f64af52cf8efc
dc.subjecttheoretical modelen
dc.subjecthumanen
dc.subjectHumansen
dc.subjectpredictionen
dc.subjectpriority journalen
dc.subjectblooden
dc.subjectArticleen
dc.subjectadipose tissueen
dc.subjectbody temperatureen
dc.subjectModels, Theoreticalen
dc.subjectchemical structureen
dc.subjectab initio calculationen
dc.subjectphysical chemistryen
dc.subjectpartition coefficienten
dc.subjectbreath analysisen
dc.subjectvolatile organic compounden
dc.subjectairen
dc.subjectblood:air partition coefficienten
dc.subjectBreath Testsen
dc.subjectenthalpyen
dc.subjectfaten
dc.subjectfat: blood partition coefficienten
dc.subjectmachine learningen
dc.subjectquantitative structure property relationen
dc.subjectrandom foresten
dc.subjectreference valueen
dc.subjectvaporizationen
dc.subjectVOCsen
dc.subjectvolatile organic compoundsen
dc.subjectvolatilomeen
dc.titlePrediction of blood:air and fat:Air partition coefficients of volatile organic compounds for the interpretation of data in breath gas analysisen
dc.typeinfo:eu-repo/semantics/article
dc.identifier.doi10.1088/1752-7155/10/1/017103
dc.description.volume10
dc.description.issue1
dc.author.faculty002 Σχολή Θετικών και Εφαρμοσμένων Επιστημών / Faculty of Pure and Applied Sciences
dc.author.departmentΤμήμα Χημείας / Department of Chemistry
dc.type.uhtypeArticleen
dc.source.abbreviationJ.Breath Res.en
dc.contributor.orcidAgapiou, Agapios [0000-0001-8371-0910]
dc.gnosis.orcid0000-0001-8371-0910


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