Evaluation of CADASTER QSAR Models for the Aquatic Toxicity of (Benzo)triazoles and Prioritisation by Consensus Prediction

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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.

NATURVETENSKAP Geovetenskap och miljövetenskap Miljövetenskap hsv//swe
NATURAL SCIENCES Earth and Related Environmental Sciences Environmental Sciences hsv//eng
aquatic toxicity
applicability domain
(benzo)triazoles
consensus
QSAR
REACH
validation
Miljövetenskap
Environmental Science

Kovarich, SimonaUniversity of Insubria, Italy (författare)
Papa, EsterUniversity of Insubria, Italy (författare)
Roy, Partha PratimUniversity of Insubria, Italy (författare)
Rahmberg, MagnusIVL Swedish Environm Res Inst Ltd, Stockholm (författare)
Nilsson, SaraIVL Swedish Environm Res Inst Ltd, Stockholm (författare)
Sahlin, UllrikaLinnéuniversitetet,Institutionen för biologi och miljö (BOM)(Swepub:lnu)ulsaaa (författare)
Jeliazkova, NinaIdeaConsult Ltd, Bulgaria (författare)
Kochev, NikolayPaisij Hilendarski Univ Plovdiv, Bulgaria (författare)
Pukalov, OgnyanPaisij Hilendarski Univ Plovdiv, Bulgaria (författare)
Tetko, Igor V.German Res Ctr Environm Hlth, Germany (författare)
Brandmaier, StefanGerman Res Ctr Environm Hlth, Germany (författare)
Durjava, Mojca KosPubl Hlth Inst Maribor, Slovenia (författare)
Kolar, BorisPubl Hlth Inst Maribor, Slovenia (författare)
Peijnenburg, WillieNatl Inst Publ Hlth & Environm RIVM, Netherlands ; Leiden Univ, Netherlands (författare)
Gramatica, PaolaUniv Insubria, Italy (författare)
University of Insubria, ItalyIVL Swedish Environm Res Inst Ltd, Stockholm (creator_code:org_t)

Ingår i:ATLA (Alternatives to Laboratory Animals): SAGE Publications41:1, s. 49-640261-1929
Ingår i:Alternatives to Laboratory Animals: SAGE Publications41:1, s. 49-642632-3559

Av författaren/redakt...: Cassani, Stefano; Kovarich, Simona; Papa, Ester; Roy, Partha Prat ...; Rahmberg, Magnus; Nilsson, Sara; visa fler...; Sahlin, Ullrika; Jeliazkova, Nina; Kochev, Nikolay; Pukalov, Ognyan; Tetko, Igor V.; Brandmaier, Stef ...; Durjava, Mojca K ...; Kolar, Boris; Peijnenburg, Wil ...; Gramatica, Paola; visa färre...

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