Predicting blood:air partition coefficients using basic physicochemical properties

Buist, Harrie; Wit-Bos, Lianne de; Bouwman, Tialda; Vaes, Wouter H. J.

doi:10.1016/j.yrtph.2011.11.019

Cited by 79 publications

(21 citation statements)

References 18 publications

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“…Early theoretical modelling experiments, aimed at evaluating the health effects of industrial VOC exposure, have shown that the partition coefficient of a VOC in lungs, blood, and tissue is specific to its physical and chemical properties, and varies immensely [62,63]. Schubert et al measured inspired, expired, and blood concentrations for four VOCs (pentane, acetone, isoprene, and isoflurane) and found that only when the inspired concentration was less than 5% of the expired concentration did the disappearance rate of VOC from the blood correlate significantly with the rate of exhalation [64].…”

Section: Voc Biomarkers Of Lung Cancer In Exhaled Breathmentioning

confidence: 99%

Critical Review of Volatile Organic Compound Analysis in Breath and In Vitro Cell Culture for Detection of Lung Cancer

et al. 2019

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Breath analysis is a promising technique for lung cancer screening. Despite the rapid development of breathomics in the last four decades, no consistent, robust, and validated volatile organic compound (VOC) signature for lung cancer has been identified. This review summarizes the identified VOC biomarkers from both exhaled breath analysis and in vitro cultured lung cell lines. Both clinical and in vitro studies have produced inconsistent, and even contradictory, results. Methodological issues that lead to these inconsistencies are reviewed and discussed in detail. Recommendations on addressing specific issues for more accurate biomarker studies have also been made.

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Section: Voc Biomarkers Of Lung Cancer In Exhaled Breathmentioning

confidence: 99%

Critical Review of Volatile Organic Compound Analysis in Breath and In Vitro Cell Culture for Detection of Lung Cancer

et al. 2019

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“…Hence, we estimated expected gas-phase concentrations in exhaled breath assuming that the only contributor is the exchange in the blood–air barrier. First, we computed the blood–air partition coefficient by implementing a simple model based on vapor pressure, the octanol–water partition coefficient and molecular weight . Since typical blood concentrations for these compounds in healthy individuals are in the range of 1–10 μM, the expected gas-phase concentrations are in the low to high parts-per-quadrillion (ppq) level (Table S3).…”

Section: Resultsmentioning

confidence: 99%

“…First, we computed the blood−air partition coefficient by implementing a simple model based on vapor pressure, the octanol−water partition coefficient and molecular weight. 48 Since typical blood concentrations for these compounds in healthy individuals are in the range of 1−10 μM, the expected gas-phase concentrations are in the low to high parts-per-quadrillion (ppq) level (Table S3). This required high sensitivity is compatible with previous SESI-MS studies, where subppt limits of detection for gas-phase analytes were achieved.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Real-Time Monitoring of Tricarboxylic Acid Metabolites in Exhaled Breath

et al. 2018

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The tricarboxylic acid (TCA) cycle is one of the most important metabolic pathway for cellular respiration in aerobic organisms. It provides and collects intermediates for many other interconnecting pathways and acts as a hub connecting metabolism of carbohydrates, fatty acids, and amino acids. Alteration in intracellular levels of its intermediates has been linked with a wide range of illnesses ranging from cancer to cellular necrosis or liver cirrhosis. Therefore, there exists an intrinsic interest in monitoring such metabolites. Our goal in this study was to evaluate whether, at least the most volatile metabolites of the TCA cycle, could be detected in breath in vivo and in real time. We used secondary electrospray ionization coupled with high-resolution mass spectrometry (SESI-HRMS) to conduct this targeted analysis. We enrolled six healthy individuals who provided full exhalations into the SESI-HRMS system at different times during 3 days. For the first time, we observed exhaled compounds that appertain to the TCA cycle: fumaric, succinic, malic, keto-glutaric, oxaloacetic, and aconitic acids. We found high intraindividual variability and a significant overall difference between morning and afternoon levels for malic acid, oxaloacetic acid, and aconitic acid, supporting previous studies suggesting circadian fluctuations of these metabolites in humans. This study provides first evidence that TCA cycle could conveniently be monitored in breath, opening new opportunities to study in vivo this important metabolic pathway.

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“…Der Blut:Luft-Verteilungskoeffizient von 1,4-Dichlorbenzol ist 87,6, berechnet nach Buist et al (2012).…”

Section: Aufnahme Verteilung Ausscheidungunclassified

1,4‐Dichlorbenzol [MAK Value Documentation in German language, 2018]

Hartwig

Arand²

2018

The MAK‐Collection for Occupational Health and Safety

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The German Commission for the Investigation of Health Hazards of Chemical Compounds in the Work Area has re‐evaluated 1,4‐dichlorobenzene [ 106‐46‐7 ] considering all toxicological endpoints. Available publications and unpublished study reports are described in detail. In mouse liver, 1,4‐dichlorobenzene causes carcinoma after oral and inhalation exposure and is mitogenic and cytotoxic. In reliable studies it is not genotoxic. As a non‐genotoxic mechanism is of prime importance and genotoxic effects play at most a minor part, provided the maximum concentration at the workplace (MAK value) is observed, 1,4‐dichlororbenzene is now classified in Category 4 for carcinogenic substances. The chronic local NOAEC of 20 ml/m 3 for changes in the olfactory epithelium of the rat nose would correspond to a MAK value of 10 ml/m 3 . However, the most sensitive toxicological effect is hepatocellular hypertrophy with a LOAEL of 10 mg/kg body weight and day in an oral 52‐week study with dogs. Because of the low severity and incidence of the effect, a NAEL of 5 mg/kg body weight and day is assumed. This NAEL is scaled to a MAK value of 2 ml/m 3 . Since a systemic effect is critical, Peak Limitation Category II is assigned. As it is not known if the effects are due to the metabolites or 1,4‐dichlorobenzene itself, the default excursion factor of 2 is assigned. The NOAECs for developmental toxicity in rats and rabbits are 500 and 100 ml/m 3 , respectively, and the differences to the MAK value are sufficient. Therefore, damage to the embryo or foetus is unlikely when the MAK value is observed and 1,4‐dichlorobenzene is assigned to Pregnancy Risk Group C. Skin contact may contribute significantly to systemic toxicity and 1,4‐dichlorobenzene remains designated with an “H” notation. Sensitization is not expected from the limited data.

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Predicting blood:air partition coefficients using basic physicochemical properties

Cited by 79 publications

References 18 publications

Critical Review of Volatile Organic Compound Analysis in Breath and In Vitro Cell Culture for Detection of Lung Cancer

Critical Review of Volatile Organic Compound Analysis in Breath and In Vitro Cell Culture for Detection of Lung Cancer

Real-Time Monitoring of Tricarboxylic Acid Metabolites in Exhaled Breath

1,4‐Dichlorbenzol [MAK Value Documentation in German language, 2018]

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