Use of (Q)SAR genotoxicity predictions and fuzzy multicriteria decision-making for priority ranking of ethoxyquin transformation products
International audience Ethoxyquin (EQ; 6-ethoxy-2,2,4-trimethyl-1,2-dihydroquinoline) has been used as an antioxidant in feed for pets and food-producing animals, including farmed fish such as Atlantic salmon. In Europe, the authorization for use of EQ as a feed additive was suspended, due to knowle...
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Online Access: | https://hal.inrae.fr/hal-03813592 https://doi.org/10.1016/j.envint.2021.106875 |
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ftccsdartic:oai:HAL:hal-03813592v1 2023-05-15T15:30:57+02:00 Use of (Q)SAR genotoxicity predictions and fuzzy multicriteria decision-making for priority ranking of ethoxyquin transformation products Rasinger, J.D. Frenzel, F. Braeuning, A. Bernhard, A. Ørnsrud, R. Merel, S. Berntssen, M.H.G. Institute of Marine Research Bergen (IMR) University of Bergen (UiB) German Federal Institute for Risk Assessment Berlin (BfR) Riverly (Riverly) Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE) 2022-01 https://hal.inrae.fr/hal-03813592 https://doi.org/10.1016/j.envint.2021.106875 en eng HAL CCSD Elsevier info:eu-repo/semantics/altIdentifier/doi/10.1016/j.envint.2021.106875 info:eu-repo/semantics/altIdentifier/pmid/34607038 hal-03813592 https://hal.inrae.fr/hal-03813592 doi:10.1016/j.envint.2021.106875 PUBMED: 34607038 WOS: 000705001600004 http://creativecommons.org/licenses/by/ ISSN: 0160-4120 Environment International https://hal.inrae.fr/hal-03813592 Environment International, 2022, 158, pp.106875. ⟨10.1016/j.envint.2021.106875⟩ Antioxidants Toxicity prediction Risk assessment Mutagenicity Analytic hierarchy process Multicriteria decision-making [SDE]Environmental Sciences info:eu-repo/semantics/article Journal articles 2022 ftccsdartic https://doi.org/10.1016/j.envint.2021.106875 2023-03-12T02:27:56Z International audience Ethoxyquin (EQ; 6-ethoxy-2,2,4-trimethyl-1,2-dihydroquinoline) has been used as an antioxidant in feed for pets and food-producing animals, including farmed fish such as Atlantic salmon. In Europe, the authorization for use of EQ as a feed additive was suspended, due to knowledge gaps concerning the presence and toxicity of EQ transformation products (TPs). Recent analytical studies focusing on the detection of EQ TPs in farmed Atlantic salmon feed and fillets reported the detection of a total of 27 EQ TPs, comprising both known and previously not described EQ TPs. We devised and applied an in silico workflow to rank these EQ TPs according to their genotoxic potential and their occurrence data in Atlantic salmon feed and fillet. Ames genotoxicity predictions were obtained applying a suite of five (quantitative) structure-activity relationship ((Q)SAR) tools, namely VEGA, TEST, LAZAR, Derek Nexus and Sarah Nexus. (Q)SAR Ames genotoxicity predictions were aggregated using fuzzy analytic hierarchy process (fAHP) multicriteria decision-making (MCDM). A priority ranking of EQ TPs was performed based on combining both fAHP ranked (Q)SAR predictions and analytical occurrence data. The applied workflow prioritized four newly identified EQ TPs for further investigation of genotoxicity. The fAHPbased prioritization strategy described here, can easily be applied to other toxicity endpoints and groups of chemicals for priority ranking of compounds of most concern for subsequent experimental and mechanistic toxicology analyses. Article in Journal/Newspaper Atlantic salmon Archive ouverte HAL (Hyper Article en Ligne, CCSD - Centre pour la Communication Scientifique Directe) Environment International 158 106875 |
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Open Polar |
collection |
Archive ouverte HAL (Hyper Article en Ligne, CCSD - Centre pour la Communication Scientifique Directe) |
op_collection_id |
ftccsdartic |
language |
English |
topic |
Antioxidants Toxicity prediction Risk assessment Mutagenicity Analytic hierarchy process Multicriteria decision-making [SDE]Environmental Sciences |
spellingShingle |
Antioxidants Toxicity prediction Risk assessment Mutagenicity Analytic hierarchy process Multicriteria decision-making [SDE]Environmental Sciences Rasinger, J.D. Frenzel, F. Braeuning, A. Bernhard, A. Ørnsrud, R. Merel, S. Berntssen, M.H.G. Use of (Q)SAR genotoxicity predictions and fuzzy multicriteria decision-making for priority ranking of ethoxyquin transformation products |
topic_facet |
Antioxidants Toxicity prediction Risk assessment Mutagenicity Analytic hierarchy process Multicriteria decision-making [SDE]Environmental Sciences |
description |
International audience Ethoxyquin (EQ; 6-ethoxy-2,2,4-trimethyl-1,2-dihydroquinoline) has been used as an antioxidant in feed for pets and food-producing animals, including farmed fish such as Atlantic salmon. In Europe, the authorization for use of EQ as a feed additive was suspended, due to knowledge gaps concerning the presence and toxicity of EQ transformation products (TPs). Recent analytical studies focusing on the detection of EQ TPs in farmed Atlantic salmon feed and fillets reported the detection of a total of 27 EQ TPs, comprising both known and previously not described EQ TPs. We devised and applied an in silico workflow to rank these EQ TPs according to their genotoxic potential and their occurrence data in Atlantic salmon feed and fillet. Ames genotoxicity predictions were obtained applying a suite of five (quantitative) structure-activity relationship ((Q)SAR) tools, namely VEGA, TEST, LAZAR, Derek Nexus and Sarah Nexus. (Q)SAR Ames genotoxicity predictions were aggregated using fuzzy analytic hierarchy process (fAHP) multicriteria decision-making (MCDM). A priority ranking of EQ TPs was performed based on combining both fAHP ranked (Q)SAR predictions and analytical occurrence data. The applied workflow prioritized four newly identified EQ TPs for further investigation of genotoxicity. The fAHPbased prioritization strategy described here, can easily be applied to other toxicity endpoints and groups of chemicals for priority ranking of compounds of most concern for subsequent experimental and mechanistic toxicology analyses. |
author2 |
Institute of Marine Research Bergen (IMR) University of Bergen (UiB) German Federal Institute for Risk Assessment Berlin (BfR) Riverly (Riverly) Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE) |
format |
Article in Journal/Newspaper |
author |
Rasinger, J.D. Frenzel, F. Braeuning, A. Bernhard, A. Ørnsrud, R. Merel, S. Berntssen, M.H.G. |
author_facet |
Rasinger, J.D. Frenzel, F. Braeuning, A. Bernhard, A. Ørnsrud, R. Merel, S. Berntssen, M.H.G. |
author_sort |
Rasinger, J.D. |
title |
Use of (Q)SAR genotoxicity predictions and fuzzy multicriteria decision-making for priority ranking of ethoxyquin transformation products |
title_short |
Use of (Q)SAR genotoxicity predictions and fuzzy multicriteria decision-making for priority ranking of ethoxyquin transformation products |
title_full |
Use of (Q)SAR genotoxicity predictions and fuzzy multicriteria decision-making for priority ranking of ethoxyquin transformation products |
title_fullStr |
Use of (Q)SAR genotoxicity predictions and fuzzy multicriteria decision-making for priority ranking of ethoxyquin transformation products |
title_full_unstemmed |
Use of (Q)SAR genotoxicity predictions and fuzzy multicriteria decision-making for priority ranking of ethoxyquin transformation products |
title_sort |
use of (q)sar genotoxicity predictions and fuzzy multicriteria decision-making for priority ranking of ethoxyquin transformation products |
publisher |
HAL CCSD |
publishDate |
2022 |
url |
https://hal.inrae.fr/hal-03813592 https://doi.org/10.1016/j.envint.2021.106875 |
genre |
Atlantic salmon |
genre_facet |
Atlantic salmon |
op_source |
ISSN: 0160-4120 Environment International https://hal.inrae.fr/hal-03813592 Environment International, 2022, 158, pp.106875. ⟨10.1016/j.envint.2021.106875⟩ |
op_relation |
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.envint.2021.106875 info:eu-repo/semantics/altIdentifier/pmid/34607038 hal-03813592 https://hal.inrae.fr/hal-03813592 doi:10.1016/j.envint.2021.106875 PUBMED: 34607038 WOS: 000705001600004 |
op_rights |
http://creativecommons.org/licenses/by/ |
op_doi |
https://doi.org/10.1016/j.envint.2021.106875 |
container_title |
Environment International |
container_volume |
158 |
container_start_page |
106875 |
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1766361439538249728 |