Exploring an ecotoxicity database with the OECD (Q)SAR Toolbox and DRAGON descriptors in order to prioritise testing on algae, daphnids, and fish
The European regulation on chemicals (REACh) places emphasis on reduction of systematic toxicity testing, thus fostering development of alternative methods. Consequently, we analysed acute toxicity data gathered by the Japanese Ministry of Environment for three species belonging to three different t...
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description | The European regulation on chemicals (REACh) places emphasis on reduction of systematic toxicity testing, thus fostering development of alternative methods. Consequently, we analysed acute toxicity data gathered by the Japanese Ministry of Environment for three species belonging to three different trophic levels (i.e., Pseudokirchneriella subcapitata 72-hour EC50, Daphnia magna 48-hour EC50 and Oryzias latipes 96-hour LC50). This paper investigates the relationships between the chemical structure and both the toxicity of the chemicals and the cross-species differences in sensitivity. The physicochemical properties of the chemicals were represented by the categories they belonged to in several widely-used categorisation schemes implemented by the freely available OECD (Q)SAR Toolbox and by quantitative molecular descriptors using DRAGON software. The outputs of these software products were analysed and compared in terms of quality of prediction and biological interpretation. Amongst the categorisations implemented by the OECD Toolbox, those focussing on bioaccumulation or biotransformation appeared to be the most interesting in terms of environmental prediction on a whole set of chemicals, in particular as the predicted biotransformation half-life is strongly dependent on hydrophobicity. In predicting toxicity towards each species, simple linear regression on logP performed better than PLS regression of toxicity on a very large set of molecular descriptors. However, the predictions based on the interspecies correlations performed better than the QSAR predictions. The results in terms of cross-species comparisons encourage the use of test strategies focussing on reducing the number of tests on fish.
► We compared acute toxicity data for algae, daphnids, and fish. ► Chemicals were described with categorizations and quantitative descriptors. ► Cross-species' differences in sensitivity are shown for particular chemical classes. ► Structure–activity relationships were mainly related to hydrophobicity. ► Interspecies correlations were high. |
doi_str_mv | 10.1016/j.scitotenv.2011.05.029 |
format | Article |
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► We compared acute toxicity data for algae, daphnids, and fish. ► Chemicals were described with categorizations and quantitative descriptors. ► Cross-species' differences in sensitivity are shown for particular chemical classes. ► Structure–activity relationships were mainly related to hydrophobicity. ► Interspecies correlations were high.</description><identifier>ISSN: 0048-9697</identifier><identifier>EISSN: 1879-1026</identifier><identifier>DOI: 10.1016/j.scitotenv.2011.05.029</identifier><identifier>PMID: 21684579</identifier><identifier>CODEN: STENDL</identifier><language>eng</language><publisher>Kidlington: Elsevier B.V</publisher><subject>Acute aquatic toxicity ; Agnatha. Pisces ; Animal, plant and microbial ecology ; Animals ; Applied ecology ; Biological and medical sciences ; Biotransformation ; Chlorophyta ; Computer programs ; Cross-species comparison ; Daphnia ; Daphnia magna ; Databases as Topic ; Drag (hindrance) ; Ecotoxicology ; Ecotoxicology, biological effects of pollution ; Environmental Monitoring ; Environmental Sciences ; Fish ; Fishes ; Food Chain ; Freshwater ; Fundamental and applied biological sciences. Psychology ; General aspects ; Hydrophobic and Hydrophilic Interactions ; Life Sciences ; OECD (Q)SAR Toolbox ; Oryzias latipes ; Pseudokirchneriella subcapitata ; Quantitative Structure-Activity Relationship ; Quantitative structure–activity relationships (QSAR) ; Regression ; Sensitivity ; Software ; Toxicity ; Toxicity Tests - methods ; Toxicology ; Vertebrates: general zoology, morphology, phylogeny, systematics, cytogenetics, geographical distribution ; Water Pollutants, Chemical - chemistry ; Water Pollutants, Chemical - toxicity</subject><ispartof>The Science of the total environment, 2011-08, Vol.409 (18), p.3334-3343</ispartof><rights>2011 Elsevier B.V.</rights><rights>2015 INIST-CNRS</rights><rights>Copyright © 2011 Elsevier B.V. All rights reserved.</rights><rights>Distributed under a Creative Commons Attribution 4.0 International License</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c551t-39824675e2d7f76d8ad798f21fd6ac391df497805890330cce9a3bb947cfbf6f3</citedby><cites>FETCH-LOGICAL-c551t-39824675e2d7f76d8ad798f21fd6ac391df497805890330cce9a3bb947cfbf6f3</cites><orcidid>0000-0003-3470-157X</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.scitotenv.2011.05.029$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>230,314,780,784,885,3550,27924,27925,45995</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=24328035$$DView record in Pascal Francis$$Hfree_for_read</backlink><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/21684579$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink><backlink>$$Uhttps://ineris.hal.science/ineris-00961761$$DView record in HAL$$Hfree_for_read</backlink></links><search><creatorcontrib>Tebby, Cleo</creatorcontrib><creatorcontrib>Mombelli, Enrico</creatorcontrib><creatorcontrib>Pandard, Pascal</creatorcontrib><creatorcontrib>Péry, Alexandre R.R.</creatorcontrib><title>Exploring an ecotoxicity database with the OECD (Q)SAR Toolbox and DRAGON descriptors in order to prioritise testing on algae, daphnids, and fish</title><title>The Science of the total environment</title><addtitle>Sci Total Environ</addtitle><description>The European regulation on chemicals (REACh) places emphasis on reduction of systematic toxicity testing, thus fostering development of alternative methods. Consequently, we analysed acute toxicity data gathered by the Japanese Ministry of Environment for three species belonging to three different trophic levels (i.e., Pseudokirchneriella subcapitata 72-hour EC50, Daphnia magna 48-hour EC50 and Oryzias latipes 96-hour LC50). This paper investigates the relationships between the chemical structure and both the toxicity of the chemicals and the cross-species differences in sensitivity. The physicochemical properties of the chemicals were represented by the categories they belonged to in several widely-used categorisation schemes implemented by the freely available OECD (Q)SAR Toolbox and by quantitative molecular descriptors using DRAGON software. The outputs of these software products were analysed and compared in terms of quality of prediction and biological interpretation. Amongst the categorisations implemented by the OECD Toolbox, those focussing on bioaccumulation or biotransformation appeared to be the most interesting in terms of environmental prediction on a whole set of chemicals, in particular as the predicted biotransformation half-life is strongly dependent on hydrophobicity. In predicting toxicity towards each species, simple linear regression on logP performed better than PLS regression of toxicity on a very large set of molecular descriptors. However, the predictions based on the interspecies correlations performed better than the QSAR predictions. The results in terms of cross-species comparisons encourage the use of test strategies focussing on reducing the number of tests on fish.
► We compared acute toxicity data for algae, daphnids, and fish. ► Chemicals were described with categorizations and quantitative descriptors. ► Cross-species' differences in sensitivity are shown for particular chemical classes. ► Structure–activity relationships were mainly related to hydrophobicity. ► Interspecies correlations were high.</description><subject>Acute aquatic toxicity</subject><subject>Agnatha. Pisces</subject><subject>Animal, plant and microbial ecology</subject><subject>Animals</subject><subject>Applied ecology</subject><subject>Biological and medical sciences</subject><subject>Biotransformation</subject><subject>Chlorophyta</subject><subject>Computer programs</subject><subject>Cross-species comparison</subject><subject>Daphnia</subject><subject>Daphnia magna</subject><subject>Databases as Topic</subject><subject>Drag (hindrance)</subject><subject>Ecotoxicology</subject><subject>Ecotoxicology, biological effects of pollution</subject><subject>Environmental Monitoring</subject><subject>Environmental Sciences</subject><subject>Fish</subject><subject>Fishes</subject><subject>Food Chain</subject><subject>Freshwater</subject><subject>Fundamental and applied biological sciences. Psychology</subject><subject>General aspects</subject><subject>Hydrophobic and Hydrophilic Interactions</subject><subject>Life Sciences</subject><subject>OECD (Q)SAR Toolbox</subject><subject>Oryzias latipes</subject><subject>Pseudokirchneriella subcapitata</subject><subject>Quantitative Structure-Activity Relationship</subject><subject>Quantitative structure–activity relationships (QSAR)</subject><subject>Regression</subject><subject>Sensitivity</subject><subject>Software</subject><subject>Toxicity</subject><subject>Toxicity Tests - methods</subject><subject>Toxicology</subject><subject>Vertebrates: general zoology, morphology, phylogeny, systematics, cytogenetics, geographical distribution</subject><subject>Water Pollutants, Chemical - chemistry</subject><subject>Water Pollutants, Chemical - toxicity</subject><issn>0048-9697</issn><issn>1879-1026</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2011</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNqFkc1uEzEUhUcIREPhFcAbRJEygz2e8c8ySkOLFBFRytry-KdxNBmnthPSx-CNcUjIErzx5jvn3HtPUbxDsEIQkU-rKiqXfDLDrqohQhVsK1jzZ8UIMcpLBGvyvBhB2LCSE04vilcxrmB-lKGXxUWNCGtaykfFr9l-0_vghgcgB2CUT37vsvUT0DLJTkYDfrq0BGlpwGI2vQZX3z5-n9yBe-_7zu-zSIPru8nN4ivQJqrgNsmHCNwAfNAmgOTBJrgckFy2SiamQ5QfgOwfpBnnlM1ycDqO_zhZF5evixdW9tG8Of2XxY_Ps_vpbTlf3HyZTualaluUSsxZ3RDamlpTS4lmUlPObI2sJlJhjrRtOGWwZRxiDJUyXOKu4w1VtrPE4stifPRdyl7kGdcyPAkvnbidzIUbTHBRQMgJogTtUMY_HPFN8I_bvIdYu6hM38vB-G0UjGHYINiQTF79k0SEorZuMMUZpUdUBR9jMPY8CILiULRYiXPR4lC0gK3IRWfl21PItlsbfdb9bTYD70-AjEr2NshB5Y3OXINrBnGbucmRM_nWO2fCIdAMymgXjEpCe_ffYX4DwN_Kuw</recordid><startdate>20110815</startdate><enddate>20110815</enddate><creator>Tebby, Cleo</creator><creator>Mombelli, Enrico</creator><creator>Pandard, Pascal</creator><creator>Péry, Alexandre R.R.</creator><general>Elsevier B.V</general><general>Elsevier</general><scope>IQODW</scope><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SU</scope><scope>8FD</scope><scope>C1K</scope><scope>FR3</scope><scope>KR7</scope><scope>7QH</scope><scope>7ST</scope><scope>7TV</scope><scope>7UA</scope><scope>F1W</scope><scope>H97</scope><scope>L.G</scope><scope>M7N</scope><scope>SOI</scope><scope>1XC</scope><scope>VOOES</scope><orcidid>https://orcid.org/0000-0003-3470-157X</orcidid></search><sort><creationdate>20110815</creationdate><title>Exploring an ecotoxicity database with the OECD (Q)SAR Toolbox and DRAGON descriptors in order to prioritise testing on algae, daphnids, and fish</title><author>Tebby, Cleo ; Mombelli, Enrico ; Pandard, Pascal ; Péry, Alexandre R.R.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c551t-39824675e2d7f76d8ad798f21fd6ac391df497805890330cce9a3bb947cfbf6f3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2011</creationdate><topic>Acute aquatic toxicity</topic><topic>Agnatha. Pisces</topic><topic>Animal, plant and microbial ecology</topic><topic>Animals</topic><topic>Applied ecology</topic><topic>Biological and medical sciences</topic><topic>Biotransformation</topic><topic>Chlorophyta</topic><topic>Computer programs</topic><topic>Cross-species comparison</topic><topic>Daphnia</topic><topic>Daphnia magna</topic><topic>Databases as Topic</topic><topic>Drag (hindrance)</topic><topic>Ecotoxicology</topic><topic>Ecotoxicology, biological effects of pollution</topic><topic>Environmental Monitoring</topic><topic>Environmental Sciences</topic><topic>Fish</topic><topic>Fishes</topic><topic>Food Chain</topic><topic>Freshwater</topic><topic>Fundamental and applied biological sciences. Psychology</topic><topic>General aspects</topic><topic>Hydrophobic and Hydrophilic Interactions</topic><topic>Life Sciences</topic><topic>OECD (Q)SAR Toolbox</topic><topic>Oryzias latipes</topic><topic>Pseudokirchneriella subcapitata</topic><topic>Quantitative Structure-Activity Relationship</topic><topic>Quantitative structure–activity relationships (QSAR)</topic><topic>Regression</topic><topic>Sensitivity</topic><topic>Software</topic><topic>Toxicity</topic><topic>Toxicity Tests - methods</topic><topic>Toxicology</topic><topic>Vertebrates: general zoology, morphology, phylogeny, systematics, cytogenetics, geographical distribution</topic><topic>Water Pollutants, Chemical - chemistry</topic><topic>Water Pollutants, Chemical - toxicity</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Tebby, Cleo</creatorcontrib><creatorcontrib>Mombelli, Enrico</creatorcontrib><creatorcontrib>Pandard, Pascal</creatorcontrib><creatorcontrib>Péry, Alexandre R.R.</creatorcontrib><collection>Pascal-Francis</collection><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>Environmental Engineering Abstracts</collection><collection>Technology Research Database</collection><collection>Environmental Sciences and Pollution Management</collection><collection>Engineering Research Database</collection><collection>Civil Engineering Abstracts</collection><collection>Aqualine</collection><collection>Environment Abstracts</collection><collection>Pollution Abstracts</collection><collection>Water Resources Abstracts</collection><collection>ASFA: Aquatic Sciences and Fisheries Abstracts</collection><collection>Aquatic Science & Fisheries Abstracts (ASFA) 3: Aquatic Pollution & Environmental Quality</collection><collection>Aquatic Science & Fisheries Abstracts (ASFA) Professional</collection><collection>Algology Mycology and Protozoology Abstracts (Microbiology C)</collection><collection>Environment Abstracts</collection><collection>Hyper Article en Ligne (HAL)</collection><collection>Hyper Article en Ligne (HAL) (Open Access)</collection><jtitle>The Science of the total environment</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Tebby, Cleo</au><au>Mombelli, Enrico</au><au>Pandard, Pascal</au><au>Péry, Alexandre R.R.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Exploring an ecotoxicity database with the OECD (Q)SAR Toolbox and DRAGON descriptors in order to prioritise testing on algae, daphnids, and fish</atitle><jtitle>The Science of the total environment</jtitle><addtitle>Sci Total Environ</addtitle><date>2011-08-15</date><risdate>2011</risdate><volume>409</volume><issue>18</issue><spage>3334</spage><epage>3343</epage><pages>3334-3343</pages><issn>0048-9697</issn><eissn>1879-1026</eissn><coden>STENDL</coden><abstract>The European regulation on chemicals (REACh) places emphasis on reduction of systematic toxicity testing, thus fostering development of alternative methods. Consequently, we analysed acute toxicity data gathered by the Japanese Ministry of Environment for three species belonging to three different trophic levels (i.e., Pseudokirchneriella subcapitata 72-hour EC50, Daphnia magna 48-hour EC50 and Oryzias latipes 96-hour LC50). This paper investigates the relationships between the chemical structure and both the toxicity of the chemicals and the cross-species differences in sensitivity. The physicochemical properties of the chemicals were represented by the categories they belonged to in several widely-used categorisation schemes implemented by the freely available OECD (Q)SAR Toolbox and by quantitative molecular descriptors using DRAGON software. The outputs of these software products were analysed and compared in terms of quality of prediction and biological interpretation. Amongst the categorisations implemented by the OECD Toolbox, those focussing on bioaccumulation or biotransformation appeared to be the most interesting in terms of environmental prediction on a whole set of chemicals, in particular as the predicted biotransformation half-life is strongly dependent on hydrophobicity. In predicting toxicity towards each species, simple linear regression on logP performed better than PLS regression of toxicity on a very large set of molecular descriptors. However, the predictions based on the interspecies correlations performed better than the QSAR predictions. The results in terms of cross-species comparisons encourage the use of test strategies focussing on reducing the number of tests on fish.
► We compared acute toxicity data for algae, daphnids, and fish. ► Chemicals were described with categorizations and quantitative descriptors. ► Cross-species' differences in sensitivity are shown for particular chemical classes. ► Structure–activity relationships were mainly related to hydrophobicity. ► Interspecies correlations were high.</abstract><cop>Kidlington</cop><pub>Elsevier B.V</pub><pmid>21684579</pmid><doi>10.1016/j.scitotenv.2011.05.029</doi><tpages>10</tpages><orcidid>https://orcid.org/0000-0003-3470-157X</orcidid><oa>free_for_read</oa></addata></record> |
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subjects | Acute aquatic toxicity Agnatha. Pisces Animal, plant and microbial ecology Animals Applied ecology Biological and medical sciences Biotransformation Chlorophyta Computer programs Cross-species comparison Daphnia Daphnia magna Databases as Topic Drag (hindrance) Ecotoxicology Ecotoxicology, biological effects of pollution Environmental Monitoring Environmental Sciences Fish Fishes Food Chain Freshwater Fundamental and applied biological sciences. Psychology General aspects Hydrophobic and Hydrophilic Interactions Life Sciences OECD (Q)SAR Toolbox Oryzias latipes Pseudokirchneriella subcapitata Quantitative Structure-Activity Relationship Quantitative structure–activity relationships (QSAR) Regression Sensitivity Software Toxicity Toxicity Tests - methods Toxicology Vertebrates: general zoology, morphology, phylogeny, systematics, cytogenetics, geographical distribution Water Pollutants, Chemical - chemistry Water Pollutants, Chemical - toxicity |
title | Exploring an ecotoxicity database with the OECD (Q)SAR Toolbox and DRAGON descriptors in order to prioritise testing on algae, daphnids, and fish |
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