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Evaluation of CADAS...
Evaluation of CADASTER QSAR Models for the Aquatic Toxicity of (Benzo)triazoles and Prioritisation by Consensus Prediction
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- Cassani, Stefano (author)
- University of Insubria, Italy
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- Kovarich, Simona (author)
- University of Insubria, Italy
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- Papa, Ester (author)
- University of Insubria, Italy
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- Roy, Partha Pratim (author)
- University of Insubria, Italy
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- Rahmberg, Magnus (author)
- IVL Swedish Environm Res Inst Ltd, Stockholm
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- Nilsson, Sara (author)
- IVL Swedish Environm Res Inst Ltd, Stockholm
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- Sahlin, Ullrika (author)
- Linnéuniversitetet,Institutionen för biologi och miljö (BOM)
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- Jeliazkova, Nina (author)
- IdeaConsult Ltd, Bulgaria
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- Kochev, Nikolay (author)
- Paisij Hilendarski Univ Plovdiv, Bulgaria
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- Pukalov, Ognyan (author)
- Paisij Hilendarski Univ Plovdiv, Bulgaria
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- Tetko, Igor V. (author)
- German Res Ctr Environm Hlth, Germany
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- Brandmaier, Stefan (author)
- German Res Ctr Environm Hlth, Germany
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- Durjava, Mojca Kos (author)
- Publ Hlth Inst Maribor, Slovenia
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- Kolar, Boris (author)
- Publ Hlth Inst Maribor, Slovenia
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- Peijnenburg, Willie (author)
- Natl Inst Publ Hlth & Environm RIVM, Netherlands ; Leiden Univ, Netherlands
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- Gramatica, Paola (author)
- Univ Insubria, Italy
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(creator_code:org_t)
- 2013-03-01
- 2013
- English.
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In: ATLA (Alternatives to Laboratory Animals). - : SAGE Publications. - 0261-1929. ; 41:1, s. 49-64
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- QSAR regression models of the toxicity of triazoles and benzotriazoles ([B] TAZs) to an alga (Pseudokirchneriella subcapitata), Daphnia magna and a fish (Onchorhynchus mykiss), were developed by five partners in the FP7-EU Project, CADASTER. The models were developed by different methods - Ordinary Least Squares (OLS), Partial Least Squares (PLS), Bayesian regularised regression and Associative Neural Network (ASNN) - by using various molecular descriptors (DRAGON, PaDEL-Descriptor and QSPR-THESAURUS web). In addition, different procedures were used for variable selection, validation and applicability domain inspection. The predictions of the models developed, as well as those obtained in a consensus approach by averaging the data predicted from each model, were compared with the results of experimental tests that were performed by two CADASTER partners. The individual and consensus models were able to correctly predict the toxicity classes of the chemicals tested in the CADASTER project, confirming the utility of the QSAR approach. The models were also used for the prediction of aquatic toxicity of over 300 (B)TAZs, many of which are included in the REACH pre-registration list, and were without experimental data. This highlights the importance of QSAR models for the screening and prioritisation of untested chemicals, in order to reduce and focus experimental testing.
Subject headings
- NATURVETENSKAP -- Geovetenskap och miljövetenskap -- Miljövetenskap (hsv//swe)
- NATURAL SCIENCES -- Earth and Related Environmental Sciences -- Environmental Sciences (hsv//eng)
Keyword
- aquatic toxicity
- applicability domain
- (benzo)triazoles
- consensus
- QSAR
- REACH
- validation
- Miljövetenskap
- Environmental Science
Publication and Content Type
- ref (subject category)
- art (subject category)
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- By the author/editor
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Cassani, Stefano
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Kovarich, Simona
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Papa, Ester
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Roy, Partha Prat ...
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Rahmberg, Magnus
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Nilsson, Sara
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show more...
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Sahlin, Ullrika
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Jeliazkova, Nina
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Kochev, Nikolay
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Pukalov, Ognyan
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Tetko, Igor V.
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Brandmaier, Stef ...
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Durjava, Mojca K ...
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Kolar, Boris
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Peijnenburg, Wil ...
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Gramatica, Paola
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- About the subject
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Earth and Relate ...
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and Environmental Sc ...
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ATLA (Alternativ ...
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Alternatives to ...
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Linnaeus University