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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
Environmental Science & Technology ( IF 10.8 ) Pub Date : 2024-09-12 , DOI: 10.1021/acs.est.4c06409 Lidia Belova 1 , Mikel Musatadi 2, 3 , Celine Gys 1 , Maarten Roggeman 1 , Fatima den Ouden 1 , Maitane Olivares 2, 3 , Alexander L N van Nuijs 1 , Giulia Poma 1 , Adrian Covaci 1
Environmental Science & Technology ( IF 10.8 ) Pub Date : 2024-09-12 , DOI: 10.1021/acs.est.4c06409 Lidia Belova 1 , Mikel Musatadi 2, 3 , Celine Gys 1 , Maarten Roggeman 1 , Fatima den Ouden 1 , Maitane Olivares 2, 3 , Alexander L N van Nuijs 1 , Giulia Poma 1 , Adrian Covaci 1
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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.
中文翻译：
季铵化合物的体外代谢以及通过液相色谱离子淌度高分辨率质谱法确认人尿液中的季铵化合物
季铵化合物 (QAC) 是用作清洁剂和消毒剂的高产化学品。由于它们在环境中普遍存在以及所描述的几种毒性作用，人类接触这些化学物质的情况近年来受到越来越多的关注。然而，关于 QAC 生物转化的数据非常有限，这阻碍了暴露评估。本研究将室内微环境中常见的三种QAC（二甲基十二烷基铵，C 10 -DDAC；苄基二甲基十二烷基铵，C 12 -BAC；十六烷基三甲基铵，C 16 -ATMAC）与人肝微粒体和细胞质（HLM/HLC）模拟一起孵育。 I 期和 II 期代谢。注释了来自 19 个生物转化反应的 31 种 I 期代谢物。首次描述了C 10 -DDAC的四种代谢物。对实验碎片光谱的详细评估可以表征潜在的氧化位点。对于每种带注释的代谢物，报告了漂移管离子淌度衍生的碰撞截面 ( DT CCS N2 ) 值，作为附加的识别参数，并允许表征代谢后DT CCS N2值的变化。最后，通过引入多达四个氧原子，在人类尿液样本中确认了八种代谢物，包括 C 12 -BAC 和 C 10 -DDAC 的四种代谢物，显示出高氧化态。这是人类尿液中氧化程度较高的 C 10 -DDAC 代谢物的第一份报告，有助于未来 QAC 的生物监测研究。
更新日期：2024-09-12
中文翻译：
季铵化合物的体外代谢以及通过液相色谱离子淌度高分辨率质谱法确认人尿液中的季铵化合物
季铵化合物 (QAC) 是用作清洁剂和消毒剂的高产化学品。由于它们在环境中普遍存在以及所描述的几种毒性作用，人类接触这些化学物质的情况近年来受到越来越多的关注。然而，关于 QAC 生物转化的数据非常有限，这阻碍了暴露评估。本研究将室内微环境中常见的三种QAC（二甲基十二烷基铵，C 10 -DDAC；苄基二甲基十二烷基铵，C 12 -BAC；十六烷基三甲基铵，C 16 -ATMAC）与人肝微粒体和细胞质（HLM/HLC）模拟一起孵育。 I 期和 II 期代谢。注释了来自 19 个生物转化反应的 31 种 I 期代谢物。首次描述了C 10 -DDAC的四种代谢物。对实验碎片光谱的详细评估可以表征潜在的氧化位点。对于每种带注释的代谢物，报告了漂移管离子淌度衍生的碰撞截面 ( DT CCS N2 ) 值，作为附加的识别参数，并允许表征代谢后DT CCS N2值的变化。最后，通过引入多达四个氧原子，在人类尿液样本中确认了八种代谢物，包括 C 12 -BAC 和 C 10 -DDAC 的四种代谢物，显示出高氧化态。这是人类尿液中氧化程度较高的 C 10 -DDAC 代谢物的第一份报告，有助于未来 QAC 的生物监测研究。
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