Chemical Exposure Highlighted without Any A Priori Information in an Epidemiological Study by Metabolomic FT-ICR-MS Fingerprinting at High Throughput and High Resolution - UFR de Chimie de Sorbonne-Université Access content directly
Journal Articles Chemical Research in Toxicology Year : 2023

Chemical Exposure Highlighted without Any A Priori Information in an Epidemiological Study by Metabolomic FT-ICR-MS Fingerprinting at High Throughput and High Resolution

Abstract

Epidemiological studies aim to assess associations between diseases and risk factors. Such investigations involve a large sample size and require powerful analytical methods to measure the effects of risk factors, resulting in a long analysis time. In this study, chemical exposure markers were detected as the main variables strongly affecting two components coming from a Principal Component Analysis (PCA) exploration of the metabolomic data generated from urinary samples collected on a cohort of about 500 individuals using direct introduction coupled with a Fourier Transform Ion Cyclotron Resonance (FT-ICR) instrument. The assignment of their chemical identity was first achieved based on their isotopic fine structures detected at very high resolution (Rp > 900,000). Their identification as dimethylbiguanide and sotalol was obtained at level 1 thanks to the available authentic chemical standards, tandem mass spectrometry (MS/MS) experiments and CCS (Collision Cross Section) measurements. Epidemiological data confirmed that the subjects discriminated by PCA had declared to be prescribed these drugs for either type-II diabetes or cardiac arrhythmia. Concentrations of these drugs in urine samples of interest were also estimated by rapid quantification using an external standard calibration method, direct introduction and MS/MS experiments. Regression analyses showed a good correlation between the estimated drug concentrations and the scores of individuals distributed on these specific PCs. The detection of these chemical exposure markers proved the potential of the proposed high-throughput approach without any prior drug exposure knowledge as a powerful emerging tool for rapid and large-scale phenotyping of subjects enrolled in epidemiological studies to rapidly characterize the chemical exposome and the adherence to medical prescriptions.
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Dates and versions

hal-04465837 , version 1 (29-02-2024)

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Baninia Habchi, Sandra Alves, Sylvie Streel, Michèle Guillaume, Anne-Françoise Donneau, et al.. Chemical Exposure Highlighted without Any A Priori Information in an Epidemiological Study by Metabolomic FT-ICR-MS Fingerprinting at High Throughput and High Resolution. Chemical Research in Toxicology, 2023, 36 (10), pp.1592-1598. ⟨10.1021/acs.chemrestox.3c00158⟩. ⟨hal-04465837⟩
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