An annotation database for chemicals of emerging concern in exposome research

Autor: Meijer, J., Lamoree, M., Hamers, T., Antignac, J.-P., Hutinet, S., Debrauwer, L., Covaci, A., Huber, C., Krauss, M., Walker, D.I., Schymanski, E.L., Vermeulen, R., Vlaanderen, J., Sub Neuro/Tandheelkunde, IRAS OH Epidemiology Chemical Agents, dIRAS RA-2
Přispěvatelé: Fonds National de la Recherche - FnR [sponsor], Luxembourg Centre for Systems Biomedicine (LCSB): Environmental Cheminformatics (Schymanski Group) [research center], Institute for Risk Assessment Sciences [Utrecht, The Netherlands] (IRAS), Utrecht University [Utrecht], Vrije Universiteit Brussel [Bruxelles] (VUB), Laboratoire d'étude des Résidus et Contaminants dans les Aliments (LABERCA), École nationale vétérinaire, agroalimentaire et de l'alimentation Nantes-Atlantique (ONIRIS)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE), Metatoul AXIOM (E20 ), MetaboHUB-MetaToul, MetaboHUB-Génopole Toulouse Midi-Pyrénées [Auzeville] (GENOTOUL), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Ecole Nationale Vétérinaire de Toulouse (ENVT), Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-MetaboHUB-Génopole Toulouse Midi-Pyrénées [Auzeville] (GENOTOUL), Université de Toulouse (UT)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-ToxAlim (ToxAlim), Université de Toulouse (UT)-Ecole d'Ingénieurs de Purpan (INP - PURPAN), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-Ecole d'Ingénieurs de Purpan (INP - PURPAN), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE), Toxicological Center, University of Antwerp (UA)-Partenaires IRSTEA, Institut national de recherche en sciences et technologies pour l'environnement et l'agriculture (IRSTEA)-Institut national de recherche en sciences et technologies pour l'environnement et l'agriculture (IRSTEA), Helmholtz Zentrum für Umweltforschung = Helmholtz Centre for Environmental Research (UFZ), Icahn School of Medicine at Mount Sinai [New York] (MSSM), Luxembourg Centre For Systems Biomedicine (LCSB), University of Luxembourg [Luxembourg], acknowledge financial support by the HBM4EU project funded by the European Union's Horizon 2020 research and innovation programme under grant agreement No 733032. In addition, JV and RV acknowledge funding by EXPANSE (EC H2020, grant agreement No 874627) and EXPOSOME-NL. EXPOSOME-NL is funded through the Gravitation program of the Dutch Ministry of Education, Culture, and Science and the Netherlands Organization for Scientific Research (NWO grant number 024.004.017). ELS acknowledges funding support from the Luxembourg National Research Fund (FNR) for project A18/BM/12341006. Support was also provided to DIW by the US National Institute of Health, award number U2C ES030859. ELS thanks Evan Bolton, Jeff Zhang, Paul Thiessen (PubChem), Antony Williams (US EPA), Steffen Neumann (IPB Halle) and Natalia Glowacka for their assistance in the PubChem, CompTox, MetFrag and NORMAN-SLE website integration of CECscreen, respectively., HBM4EU project - European Union733032EXPANSE (EC H2020)874627EXPOSOME-NLGravitation program of the Dutch Ministry of Education, Culture, and ScienceNetherlands Organization for Scientific Research (NWO)024.004.017Luxembourg National Research FundA18/BM/12341006United States Department of Health & Human ServicesNational Institutes of Health (NIH) - USAU2CES030859, European Project: 733032,H2020,HBM4EU(2017), Ecole Nationale Vétérinaire, Agroalimentaire et de l'alimentation Nantes-Atlantique (ONIRIS)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE), Analyse de Xénobiotiques, Identification, Métabolisme (E20 Metatoul-AXIOM), MetaToul-MetaboHUB, Génopole Toulouse Midi-Pyrénées [Auzeville] (GENOTOUL), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Ecole Nationale Vétérinaire de Toulouse (ENVT), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Université Fédérale Toulouse Midi-Pyrénées-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-Génopole Toulouse Midi-Pyrénées [Auzeville] (GENOTOUL), Université Fédérale Toulouse Midi-Pyrénées-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-ToxAlim (ToxAlim), Université Fédérale Toulouse Midi-Pyrénées-Ecole d'Ingénieurs de Purpan (INPT - EI Purpan), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-Ecole d'Ingénieurs de Purpan (INPT - EI Purpan), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE), Sub Neuro/Tandheelkunde, IRAS OH Epidemiology Chemical Agents, dIRAS RA-2, Université Fédérale Toulouse Midi-Pyrénées-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-Université Toulouse III - Paul Sabatier (UT3), E&H: Environmental Chemistry and Toxicology, AIMMS, E&H: Environmental Health and Toxicology
Jazyk: angličtina
Rok vydání: 2021
Předmět:
Zdroj: Environment International
Environment International, 2021, 152, pp.106511. ⟨10.1016/j.envint.2021.106511⟩
Environment International, Vol 152, Iss, Pp 106511-(2021)
Environment International, Elsevier, 2021, 152, pp.106511. ⟨10.1016/j.envint.2021.106511⟩
Meijer, J, Lamoree, M, Hamers, T, Antignac, J P, Hutinet, S, Debrauwer, L, Covaci, A, Huber, C, Krauss, M, Walker, D I, Schymanski, E L, Vermeulen, R & Vlaanderen, J 2021, ' An annotation database for chemicals of emerging concern in exposome research ', Environment International, vol. 152, 106511, pp. 1-10 . https://doi.org/10.1016/j.envint.2021.106511
Environment International, 152, 1. Elsevier
Environment International, 152:106511, 1-10. Elsevier Limited
Environment international
ISSN: 0160-4120
Popis: Background: Chemicals of Emerging Concern (CECs) include a very wide group of chemicals that are suspected to be responsible for adverse effects on health, but for which very limited information is available. Chromato-graphic techniques coupled with high-resolution mass spectrometry (HRMS) can be used for non-targeted screening and detection of CECs, by using comprehensive annotation databases. Establishing a database focused on the annotation of CECs in human samples will provide new insight into the distribution and extent of exposures to a wide range of CECs in humans. Objectives: This study describes an approach for the aggregation and curation of an annotation database (CECscreen) for the identification of CECs in human biological samples. Methods: The approach consists of three main parts. First, CECs compound lists from various sources were aggregated and duplications and inorganic compounds were removed. Subsequently, the list was curated by standardization of structures to create & ldquo;MS-ready & rdquo; and & ldquo;QSAR-ready & rdquo; SMILES, as well as calculation of exact masses (monoisotopic and adducts) and molecular formulas. The second step included the simulation of Phase I metabolites. The third and final step included the calculation of QSAR predictions related to physicochemical properties, environmental fate, toxicity and Absorption, Distribution, Metabolism, Excretion (ADME) processes and the retrieval of information from the US EPA CompTox Chemicals Dashboard. Results: All CECscreen database and property files are publicly available (DOI: https://doi.org/10.5281/zenodo. 3956586). In total, 145,284 entries were aggregated from various CECs data sources. After elimination of du-plicates and curation, the pipeline produced 70,397 unique & ldquo;MS-ready & rdquo; structures and 66,071 unique QSAR-ready structures, corresponding with 69,526 CAS numbers. Simulation of Phase I metabolites resulted in 306,279 unique metabolites. QSAR predictions could be performed for 64,684 of the QSAR-ready structures, whereas information was retrieved from the CompTox Chemicals Dashboard for 59,739 CAS numbers out of 69,526 inquiries. CECscreen is incorporated in the in silico fragmentation approach MetFrag. Discussion: The CECscreen database can be used to prioritize annotation of CECs measured in non-targeted HRMS, facilitating the large-scale detection of CECs in human samples for exposome research. Large-scale detection of CECs can be further improved by integrating the present database with resources that contain CECs (metabolites) and meta-data measurements, further expansion towards in silico and experimental (e.g., MassBank) generation of MS/MS spectra, and development of bioinformatics approaches capable of using cor-relation patterns in the measured chemical features.
Databáze: OpenAIRE
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