Abstract
Quantitative structure–activity relationships (QSARs) are more and more discussed and used in several situations. Their application to legislative purposes stimulated a large debate in Europe on the recent legislation on industrial chemicals. To correctly assess the suitability of QSAR, the discussion has to be done depending on the target. Different targets modify the model evaluation and use. The application of QSAR for legislative purposes requires keeping into account the use of the values obtained through the QSAR models. False negatives should be minimized. The model should be robust, verified, and validated. Reproducibility and transparency are other important characteristics.
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Acknowledgements
We gratefully acknowledge the financial contribution of the European Commission’s CAESAR (Contract SSPI 022674), OSIRIS (Contract GOCE-CT-2007-037017), and CHEMOMENTUM projects (Contract MIF1-CT-2006-039036).
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Benfenati, E. (2009). QSAR Models for Regulatory Purposes: Experiences and Perspectives. In: Leszczynski, J., Shukla, M. (eds) Practical Aspects of Computational Chemistry. Springer, Dordrecht. https://doi.org/10.1007/978-90-481-2687-3_8
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DOI: https://doi.org/10.1007/978-90-481-2687-3_8
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