Evaluation of non-commercial models for genotoxicity and carcinogenicity in the assessment of EFSA's databases.

ABSTRACT

Over the past years, the European Food Safety Authority (EFSA) released to the public domain several databases, with the main objectives of collecting and storing hazard data on the substances considered in EFSA's risk assessment and secondly to serve as a basis for further development of in silico tools such as quantitative structure-activity relationship (QSAR) models. In this work, we evaluated the ability of freely available QSAR models to estimate genotoxicity and carcinogenicity properties and their possible use for screening purposes on three different EFSA's databases. With an accuracy close to 90%, the results showed good capabilities of QSAR models to predict genotoxicity in terms of bacterial reverse mutation test, while statistics for in vivo micronucleus test are not satisfactory (accuracy in the predictions close to 50%). Interestingly, results on the carcinogenicity assessment showed an accuracy in prediction close to 70% for the best models. In addition, an example of the potential application of in silico models is presented in order to provide a preliminary screening of genotoxicity properties of botanicals intended for use as food supplements.