Applicability and performance evaluation of QSAR models for bioconcentration in fish

A. Lombardo, A. Roncaglioni, M. I. Rotoumenou, M. Nendza, A. P. Toropova, A.. A. Toropov, R. Kühne, Antonio Franco, E. Benfenati

    Research output: Chapter in Book/Report/Conference proceedingConference abstract in proceedingsResearchpeer-review


    Under the REACH legislation, human and environmental protection requires carefully assessing each compound produced or imported in EU. To reduce the number of animal tests (in particular tests involving vertebrates) and the cost, REACH promotes the use of all existing information and alternative methods (e.g. in-vitro, QSAR or read-across). Goal of this work was to evaluate in which cases QSAR models can replace in-vivo tests. For this reason several QSAR models, developed within OSIRIS project (i.e. ChemPropTM and BCF regressions model for monovalent ionic compounds by Fu et al., 2009) or freely available (i.e. EPISuite, T.E.S.T., CAESAR, CORAL and logP-based equations) were tested. Performance and applicability of the models has been evaluated using a large dataset. The models were analysed both as regression models (in particular error distribution and correlation) and as classification models. It is interesting to notice that the results of the different models do not always overlap. This offers the opportunity to identify strategies for the careful integration of different methods. Besides the use of combination of the results on a purely statistical way, we will address the possibility to define a more reliable use of the model, referring to the applicability domain. Financial support by the OSIRIS project (GOCE-CT-2007-037017) is gratefully acknowledged.
    Original languageEnglish
    Title of host publicationSETAC Europe 21st Annual Meeting Abstract Book
    Number of pages180
    Publication date2011
    Publication statusPublished - 2011
    EventSETAC Europe 21st Annual Meeting: Ecosystem Protection in a Sustainable World: A Challenge for Science and Regulation - Milano Convention Centre, Milano, Italy
    Duration: 15 May 201119 May 2011
    Conference number: 21


    ConferenceSETAC Europe 21st Annual Meeting
    LocationMilano Convention Centre
    Internet address


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