Investigation of in vitro biotransformation of tris (1-chloro-2-propyl) phosphate and confirmation in human urine

den Ouden, Fatima; Estévez-Danta, Andrea; Belova, Lidia; Gys, Celine; Klimowska, Anna; Roggeman, Maarten; Van Wichelen, Natan; Quintana, José Benito; Rodil, Rosario; Poma, Giulia; Covaci, Adrian

doi:10.1016/j.crtox.2024.100164

Current Research in Toxicology

2024

DOI: 10.1016/j.crtox.2024.100164

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Investigation of in vitro biotransformation of tris (1-chloro-2-propyl) phosphate and confirmation in human urine

Fatima den Ouden,

Andrea Estévez-Danta,

Lidia Belova

et al.

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2024

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Cited by 2 publications

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Nationwide human biomonitoring strategy in Korea: Prioritization of novel contaminants using GC/TOF-MS with suspect and non-target screening

Mok,

Lee,

Lee

et al. 2024

Chemosphere

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Nationwide human biomonitoring strategy in Korea: Prioritization of novel contaminants using GC/TOF-MS with suspect and non-target screening

Mok,

Lee,

Lee

et al. 2024

Chemosphere

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In Vitro Metabolism of Quaternary Ammonium Compounds and Confirmation in Human Urine by Liquid Chromatography Ion-Mobility High-Resolution Mass Spectrometry

Belova,

Musatadi,

Gys

et al. 2024

Environ. Sci. Technol.

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Quaternary ammonium compounds (QACs) are high-production chemicals used as cleaning and disinfecting agents. Due to their ubiquitous presence in the environment and several toxic effects described, human exposure to these chemicals gained increasing attention in recent years. However, very limited data on the biotransformation of QACs is available, hampering exposure assessment. In this study, three QACs (dimethyl dodecyl ammonium, C10-DDAC; benzyldimethyl dodecylammonium, C12-BAC; cetyltrimethylammonium, C16-ATMAC) commonly detected in indoor microenvironments were incubated with human liver microsomes and cytosol (HLM/HLC) simulating Phase I and II metabolism. Thirty-one Phase I metabolites were annotated originating from 19 biotransformation reactions. Four metabolites of C10-DDAC were described for the first time. A detailed assessment of experimental fragmentation spectra allowed to characterize potential oxidation sites. For each annotated metabolite, drift-tube ion-mobility derived collision cross section (DTCCSN2) values were reported, serving as an additional identification parameter and allowing the characterization of changes in DTCCSN2 values following metabolism. Lastly, eight metabolites, including four metabolites of both C12-BAC and C10-DDAC, were confirmed in human urine samples showing high oxidation states through introduction of up to four oxygen atoms. This is the first report of higher oxidized C10-DDAC metabolites in human urine facilitating future biomonitoring studies on QACs.

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Investigation of in vitro biotransformation of tris (1-chloro-2-propyl) phosphate and confirmation in human urine

Cited by 2 publications

References 43 publications

Nationwide human biomonitoring strategy in Korea: Prioritization of novel contaminants using GC/TOF-MS with suspect and non-target screening

Nationwide human biomonitoring strategy in Korea: Prioritization of novel contaminants using GC/TOF-MS with suspect and non-target screening

In Vitro Metabolism of Quaternary Ammonium Compounds and Confirmation in Human Urine by Liquid Chromatography Ion-Mobility High-Resolution Mass Spectrometry

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