Quantitative consensus of bioaccumulation models for integrated testing strategies

Environment International
Alberto FernándezEmilio Benfenati

Abstract

A quantitative consensus model based on bioconcentration factor (BCF) predictions obtained from five quantitative structure-activity relationship models was developed for bioaccumulation assessment as an integrated testing approach for waiving. Three categories were considered: non-bioaccumulative, bioaccumulative and very bioaccumulative. Five in silico BCF models were selected and included into a quantitative consensus model by means of the continuous formulation of Bayes' theorem. The discrete likelihoods commonly used in the qualitative Bayesian model were substituted by probability density functions to reduce the loss of information that occurred when continuous BCF values were distributed across the three bioaccumulation categories. Results showed that the continuous Bayesian model yielded the best classification predictions compared not only to the discrete Bayesian model, but also to the individual BCF models. The proposed quantitative consensus model proved to be a suitable approach for integrated testing strategies for continuous endpoints of environmental interest.

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Citations

Oct 31, 2013·Environmental Science and Pollution Research International·Subrata Pramanik, Kunal Roy
Jan 3, 2016·Regulatory Toxicology and Pharmacology : RTP·Adam LillicrapCharles R Tyler
Jul 15, 2015·Environmental Research·Alberto FernándezFrancesc Giralt
Feb 11, 2015·Environmental Toxicology and Chemistry·Lidia CerianiPaola Gramatica
May 28, 2013·Regulatory Toxicology and Pharmacology : RTP·Monika NendzaGerrit Schüürmann
May 9, 2014·Environment International·Anna LombardoGerrit Schüürmann
Nov 19, 2013·The Science of the Total Environment·Ester PapaPaola Gramatica
Oct 14, 2017·Journal of Environmental Science and Health. Part C, Environmental Carcinogenesis & Ecotoxicology Reviews·Domenico GadaletaEmilio Benfenati
Mar 7, 2014·Journal of Computational Chemistry·Paola GramaticaNicola Chirico
Dec 15, 2018·Molecular Informatics·Davide BallabioRoberto Todeschini
Nov 24, 2020·Regulatory Toxicology and Pharmacology : RTP·Pim N H WassenaarWillie J G M Peijnenburg
Feb 20, 2020·Journal of Chemical Information and Modeling·Cecile ValsecchiDavide Ballabio

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