Use of (Q)SAR genotoxicity predictions and fuzzy multicriteria decision-making for priority ranking of ethoxyquin transformation products

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...

Full description

Bibliographic Details
Published in:Environment International
Main Authors: J.D. Rasinger, F. Frenzel, A. Braeuning, A. Bernhard, R. Ørnsrud, S. Merel, M.H.G. Berntssen
Format: Article in Journal/Newspaper
Language:English
Published: Elsevier 2022
Subjects:
Online Access:https://doi.org/10.1016/j.envint.2021.106875
https://doaj.org/article/d31d656545a1491b9ec4c529b9a84adc
id ftdoajarticles:oai:doaj.org/article:d31d656545a1491b9ec4c529b9a84adc
record_format openpolar
spelling ftdoajarticles:oai:doaj.org/article:d31d656545a1491b9ec4c529b9a84adc 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 J.D. Rasinger F. Frenzel A. Braeuning A. Bernhard R. Ørnsrud S. Merel M.H.G. Berntssen 2022-01-01T00:00:00Z https://doi.org/10.1016/j.envint.2021.106875 https://doaj.org/article/d31d656545a1491b9ec4c529b9a84adc EN eng Elsevier http://www.sciencedirect.com/science/article/pii/S0160412021005006 https://doaj.org/toc/0160-4120 0160-4120 doi:10.1016/j.envint.2021.106875 https://doaj.org/article/d31d656545a1491b9ec4c529b9a84adc Environment International, Vol 158, Iss , Pp 106875- (2022) Antioxidants Toxicity prediction Risk assessment Mutagenicity Analytic hierarchy process Multicriteria decision-making Environmental sciences GE1-350 article 2022 ftdoajarticles https://doi.org/10.1016/j.envint.2021.106875 2022-12-31T13:37:03Z 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 fAHP-based 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 Directory of Open Access Journals: DOAJ Articles Environment International 158 106875
institution Open Polar
collection Directory of Open Access Journals: DOAJ Articles
op_collection_id ftdoajarticles
language English
topic Antioxidants
Toxicity prediction
Risk assessment
Mutagenicity
Analytic hierarchy process
Multicriteria decision-making
Environmental sciences
GE1-350
spellingShingle Antioxidants
Toxicity prediction
Risk assessment
Mutagenicity
Analytic hierarchy process
Multicriteria decision-making
Environmental sciences
GE1-350
J.D. Rasinger
F. Frenzel
A. Braeuning
A. Bernhard
R. Ørnsrud
S. Merel
M.H.G. Berntssen
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
Environmental sciences
GE1-350
description 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 fAHP-based 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.
format Article in Journal/Newspaper
author J.D. Rasinger
F. Frenzel
A. Braeuning
A. Bernhard
R. Ørnsrud
S. Merel
M.H.G. Berntssen
author_facet J.D. Rasinger
F. Frenzel
A. Braeuning
A. Bernhard
R. Ørnsrud
S. Merel
M.H.G. Berntssen
author_sort J.D. Rasinger
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 Elsevier
publishDate 2022
url https://doi.org/10.1016/j.envint.2021.106875
https://doaj.org/article/d31d656545a1491b9ec4c529b9a84adc
genre Atlantic salmon
genre_facet Atlantic salmon
op_source Environment International, Vol 158, Iss , Pp 106875- (2022)
op_relation http://www.sciencedirect.com/science/article/pii/S0160412021005006
https://doaj.org/toc/0160-4120
0160-4120
doi:10.1016/j.envint.2021.106875
https://doaj.org/article/d31d656545a1491b9ec4c529b9a84adc
op_doi https://doi.org/10.1016/j.envint.2021.106875
container_title Environment International
container_volume 158
container_start_page 106875
_version_ 1766361423225552896