Suspect and non-targeted screening of chemicals of emerging concern for human biomonitoring, environmental health studies and support to risk assessment: From promises to challenges and harmonisation issues

Pourchet, Mariane; Debrauwer, Laurent; Klánová, Jana; Price, Elliott J.; Covaci, Adrian; Caballero-Casero, Noelia; Oberacher, Herbert; Lamoree, M.H.; Damont, Annelaure; Fenaille, François; Vlaanderen, Jelle; Meijer, Jeroen; Krauß, Martin; Sarigiannis, D; Barouki, Robert; Bizec, Bruno Le; Antignac, Jean‐Philippe

doi:10.1016/j.envint.2020.105545

Cited by 157 publications

(106 citation statements)

References 96 publications

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“…57 Properties such as polarity, stability or volatility challenge metabolomic analyses and require complementary and optimized analytical platforms for the detection, identification and quantification of endogenous metabolites. 58,59 The improvement of instrument sensitivity and sample treatment and the combination of different analytical strategies become critical steps for greater metabolite coverage. 16 The most widely used analytical tools in metabolomics analysis are nuclear magnetic resonance spectroscopy (NMR) and the combination of mass spectrometry (MS) with separation techniques, 60,61 such as liquid chromatography (LC), gas chromatography (GC), 62,63 supercritical fluid chromatography (SCF) 64,65 or capillary zone electrophoresis (CZE).…”

Section: Data Acquisitionmentioning

confidence: 99%

“…78 In this manner, untargeted metabolomics can contribute to identifying specific mechanisms of toxic modes of action and markers of human chemical exposure. 59,79 Another application of untargeted metabolomics in toxicology is its potential to determine the safety profile of drugs or pesticides under development. When applied to drug discovery, such toxicological screening aims to provide insights into the potential effects of new chemicals, and untargeted metabolomics can provide relevant information for accelerating toxicological evaluation.…”

Section: Data Acquisitionmentioning

confidence: 99%

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Approaches in metabolomics for regulatory toxicology applications

Olesti

González‐Ruiz

Wilks

et al. 2021

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Section: Data Acquisitionmentioning

confidence: 99%

Section: Data Acquisitionmentioning

confidence: 99%

Approaches in metabolomics for regulatory toxicology applications

Olesti

González‐Ruiz

Wilks

et al. 2021

Analyst

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“…NHANES, as the-to our knowledge-most comprehensive monitoring program investigated 319 substances in blood and/or urine, while HBM4EU has prioritized about 230 individual compounds, for which further information should be gathered in the project or in future human biomonitoring activities. Within HBM4EU steps are undertaken to increase the number of analyzed compounds based on the development and harmonization of screening approaches [75] and the compilation as a database of suspect chemicals potentially relevant for human biomonitoring comprising 66,000 parent compounds and more than 300,000 in silico predicted metabolites [61]. Subsets of this database will be used to screen samples from cohort studies for these emerging contaminants to obtain a more comprehensive picture of chemical exposure and to prioritize compounds for further development of targeted HBM methods.…”

Section: Complementing the Exposome Assessment The Exposome In Relatimentioning

confidence: 99%

Unravelling the chemical exposome in cohort studies: routes explored and steps to become comprehensive

et al. 2021

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Environmental factors contribute to the risk for adverse health outcomes against a background of genetic predisposition. Among these factors, chemical exposures may substantially contribute to disease risk and adverse outcomes. In fact, epidemiological cohort studies have established associations between exposure against individual chemicals and adverse health effects. Yet, in daily life individuals are exposed to complex mixtures in varying compositions. To capture the totality of environmental exposures the concept of the exposome has been developed. Here, we undertake an overview of major exposome projects, which pioneered the field of exposomics and explored the links between chemical exposure and health outcomes using cohort studies. We seek to reflect their achievements with regard to (i) capturing a comprehensive picture of the environmental chemical exposome, (ii) aggregating internal exposures using chemical and bioanalytical means of detection, and (iii) identifying associations that provide novel options for risk assessment and intervention. Various complementary approaches can be distinguished in addressing relevant exposure routes and it emerges that individual exposure histories may not easily be grouped. The number of chemicals for which human exposure can be detected is substantial and highlights the reality of mixture exposures. Yet, to a large extent it depends on targeted chemical analysis with the specific challenges to capture all relevant exposure routes and assess the chemical concentrations occurring in humans. The currently used approaches imply prior knowledge or hypotheses about relevant exposures. Typically, the number of chemicals considered in exposome projects is counted in dozens—in contrast to the several thousands of chemicals for which occurrence have been reported in human serum and urine. Furthermore, health outcomes are often still compared to single chemicals only. Moreover, explicit consideration of mixture effects and the interrelations between different outcomes to support causal relationships and identify risk drivers in complex mixtures remain underdeveloped and call for specifically designed exposome-cohort studies.

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“…The determination of more polar compounds in a complicated matrix like milk, with variable quantities of lipids, proteins, sugars, vitamins or minerals, remains as a challenging task [25,26]. In recent literature, most works focus specifically on selected target compounds [27], such as selected pharmaceuticals [17,28], antibiotics [29][30][31], or phthalates [26], instead of analysing the multiple xenobiotics present [23].…”

Section: Introductionmentioning

confidence: 99%

“…The main advantage of this acquisition mode is that the fragments in MS2 can be directly linked to their respective precursor in MS1 being the identification easier. On the downside, not all precursors are fragmented but only the selected (confirmation) or the most intense ones (discovery), as mentioned above [10,27].…”

Section: Introductionmentioning

confidence: 99%

Multi-Target Analysis and Suspect Screening of Xenobiotics in Milk by UHPLC-HRMS/MS

et al. 2021

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The development of suspect or non-target screening methods to detect xenobiotics in biological fluids is essential to properly understand the exposome and assess its adverse health effects on humans. In order to fulfil that aim, the biomonitorization of human fluids is compulsory. However, these methods are not yet extensively developed, especially for polar organic xenobiotics in biofluids such as milk, as most works are only focused on certain analytes of interest. In this work, a multi-target analysis method to determine 245 diverse xenobiotics in milk by means of Ultra High Performance Liquid Chromatography (UHPLC)-qOrbitrap was developed. Under optimal conditions, liquid milk samples were extracted with acetonitrile in the presence of anhydrous Na2SO4 and NaCl, and the extracts were cleaned-up by protein precipitation at low temperature and Captiva Non-Drip (ND)—Lipids filters. The optimized method was validated at two concentration-levels (10 ng/g and 40 ng/g) obtaining satisfactory figures of merit for more than 200 compounds. The validated multi-target method was applied to several milk samples, including commercial and breast milk, provided by 4 healthy volunteers. Moreover, the method was extended to perform suspect analysis of more than 17,000 xenobiotics. All in all, several diverse xenobiotics were detected, highlighting food additives (benzothiazole) or phytoestrogens (genistein and genistin) in commercial milk samples, and stimulants (caffeine), plasticizers (phthalates), UV filters (benzophenone), or pharmaceuticals (orlistat) in breast milk samples.

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Suspect and non-targeted screening of chemicals of emerging concern for human biomonitoring, environmental health studies and support to risk assessment: From promises to challenges and harmonisation issues

Cited by 157 publications

References 96 publications

Approaches in metabolomics for regulatory toxicology applications

Approaches in metabolomics for regulatory toxicology applications

Unravelling the chemical exposome in cohort studies: routes explored and steps to become comprehensive

Multi-Target Analysis and Suspect Screening of Xenobiotics in Milk by UHPLC-HRMS/MS

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