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

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Fältnamn	Indikatorer	Metadata
000		04300naa a2200589 4500
001		oai:DiVA.org:lnu-56674
003		SwePub
008		160922s2013 \| \|\|\|\|\|\|\|\|\|\|\|000 \|\|eng\|
024	7	a https://urn.kb.se/resolve?urn=urn:nbn:se:lnu:diva-566742 URI
024	7	a https://doi.org/10.1177/0261192913041001072 DOI
040		a (SwePub)lnu
041		a engb eng
042		9 SwePub
072	7	a ref2 swepub-contenttype
072	7	a art2 swepub-publicationtype
100	1	a Cassani, Stefanou University of Insubria, Italy4 aut
245	1 0	a Evaluation of CADASTER QSAR Models for the Aquatic Toxicity of (Benzo)triazoles and Prioritisation by Consensus Prediction
264		c 2013-03-01
264	1	b SAGE Publications,c 2013
338		a print2 rdacarrier
520		a 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.
650	7	a NATURVETENSKAPx Geovetenskap och miljövetenskapx Miljövetenskap0 (SwePub)105022 hsv//swe
650	7	a NATURAL SCIENCESx Earth and Related Environmental Sciencesx Environmental Sciences0 (SwePub)105022 hsv//eng
653		a aquatic toxicity
653		a applicability domain
653		a (benzo)triazoles
653		a consensus
653		a QSAR
653		a REACH
653		a validation
653		a Miljövetenskap
653		a Environmental Science
700	1	a Kovarich, Simonau University of Insubria, Italy4 aut
700	1	a Papa, Esteru University of Insubria, Italy4 aut
700	1	a Roy, Partha Pratimu University of Insubria, Italy4 aut
700	1	a Rahmberg, Magnusu IVL Swedish Environm Res Inst Ltd, Stockholm4 aut
700	1	a Nilsson, Sarau IVL Swedish Environm Res Inst Ltd, Stockholm4 aut
700	1	a Sahlin, Ullrikau Linnéuniversitetet,Institutionen för biologi och miljö (BOM)4 aut0 (Swepub:lnu)ulsaaa
700	1	a Jeliazkova, Ninau IdeaConsult Ltd, Bulgaria4 aut
700	1	a Kochev, Nikolayu Paisij Hilendarski Univ Plovdiv, Bulgaria4 aut
700	1	a Pukalov, Ognyanu Paisij Hilendarski Univ Plovdiv, Bulgaria4 aut
700	1	a Tetko, Igor V.u German Res Ctr Environm Hlth, Germany4 aut
700	1	a Brandmaier, Stefanu German Res Ctr Environm Hlth, Germany4 aut
700	1	a Durjava, Mojca Kosu Publ Hlth Inst Maribor, Slovenia4 aut
700	1	a Kolar, Borisu Publ Hlth Inst Maribor, Slovenia4 aut
700	1	a Peijnenburg, Willieu Natl Inst Publ Hlth & Environm RIVM, Netherlands ; Leiden Univ, Netherlands4 aut
700	1	a Gramatica, Paolau Univ Insubria, Italy4 aut
710	2	a University of Insubria, Italyb IVL Swedish Environm Res Inst Ltd, Stockholm4 org
773	0	t ATLA (Alternatives to Laboratory Animals)d : SAGE Publicationsg 41:1, s. 49-64q 41:1<49-64x 0261-1929
773	0	t Alternatives to Laboratory Animalsd : SAGE Publicationsg 41:1, s. 49-64q 41:1<49-64x 2632-3559
856	4 8	u https://urn.kb.se/resolve?urn=urn:nbn:se:lnu:diva-56674
856	4 8	u https://doi.org/10.1177/026119291304100107

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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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