The specificity of the QSAR models for regulatory purposes: the example of the DEMETRA project.
QSAR models have special characteristics depending on the field they are addressing. In the case of QSAR models for regulatory purposes particular requirements should be introduced, to warrant the proper use within a regulatory context. Here the criteria introduced within the European project DEMETRA are presented and discussed. The case discussed here refers to models addressing (eco)toxicological endpoints. Major issues are related to the identification of regulation guidelines, data quality and reproducibility. Further points to be addressed in the model description should be uncertainty and availability of the model, and false negatives, even in the case of regression models.
Benfenati
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Istituto di Ricerche Farmacologiche Mario Negri, Milano, Italy. benfeanti@marionegri.it
D008956:Models, Chemical; D010571:Pest Control / Q000331:legislation & jurisprudence*; D010575:Pesticides / Q000737:chemistry* / Q000633:toxicity*; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis; D015203:Reproducibility of Results; D035501:Uncertainty
D010575:Pesticides