QSAR models for regulatory purposes: Experiences and perspectives

Research output: Chapter in Book/Report/Conference proceedingChapter


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.

Original languageEnglish
Title of host publicationPractical Aspects of Computational Chemistry: Methods, Concepts and Applications
PublisherSpringer Netherlands
Number of pages18
ISBN (Print)9789048126866
Publication statusPublished - 2010

ASJC Scopus subject areas

  • Materials Science(all)
  • Chemistry(all)


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