title: Evaluation of CADASTER QSAR models for the aquatic toxicity of (benzo)triazoles and prioritisation by consensus prediction.
abstract: 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.
authors.affiliation: QSAR Research Unit in Environmental Chemistry and Ecotoxicology, DiSTA, University of Insubria, Varese, Italy.
authors.forename: Stefano
authors.initials: S
authors.lastname: Cassani
authors.forename: Simona
authors.initials: S
authors.lastname: Kovarich
authors.forename: Ester
authors.initials: E
authors.lastname: Papa
authors.forename: Partha Pratim
authors.initials: PP
authors.lastname: Roy
authors.forename: Magnus
authors.initials: M
authors.lastname: Rahmberg
authors.forename: Sara
authors.initials: S
authors.lastname: Nilsson
authors.forename: Ullrika
authors.initials: U
authors.lastname: Sahlin
authors.forename: Nina
authors.initials: N
authors.lastname: Jeliazkova
authors.forename: Nikolay
authors.initials: N
authors.lastname: Kochev
authors.forename: Ognyan
authors.initials: O
authors.lastname: Pukalov
authors.forename: Igor
authors.initials: I
authors.lastname: Tetko
authors.forename: Stefan
authors.initials: S
authors.lastname: Brandmaier
authors.forename: Mojca Kos
authors.initials: MK
authors.lastname: Durjava
authors.forename: Boris
authors.initials: B
authors.lastname: Kolar
authors.forename: Willie
authors.initials: W
authors.lastname: Peijnenburg
authors.forename: Paola
authors.initials: P
authors.lastname: Gramatica
mesh_terms: D000818:Animals; D003621:Daphnia; D058086:Microalgae; D008954:Models, Biological; D017686:Oncorhynchus mykiss; D021281:Quantitative Structure-Activity Relationship; D018675:Toxicity Tests; D014230:Triazoles / Q000633:toxicity*; D014874:Water Pollutants, Chemical / Q000633:toxicity*
chemical_list: D014230:Triazoles; D014874:Water Pollutants, Chemical; C012771:benzotriazole