Review of QSAR Models and Software Tools for Predicting of Genotoxicity and Carcinogenicity

This review of QSARs for genotoxicity and carcinogenicity was performed in a broad sense, considering both models available in software tools and models that are published in the literature. The review considered the potential applicability of diverse models to pesticides as well as to other types of regulated chemicals and pharmaceuticals. The availability of models and information on their applicability is summarised in tables, and a range of illustrative or informative examples are described in more detail in the text. In many cases, promising models were identified but they are still at the research stage. For routine application in a regulatory setting, further efforts will be needed to explore the applicability of such models for specific purposes, and to implement them in a practically useful form (i.e. user-friendly software). It is also noted that a range of software tools are research tools suitable for model development, and these require more specialised expertise than other tools that are aimed primarily at end-users such as risk assessors. It is concluded that the most useful models are those which are implemented in software tools and associated with transparent documentation on the model development and validation process. However, it is emphasised that the assessment of model predictions requires a reasonable amount of QSAR knowledge, even if it is not necessary to be a QSAR practitioner.JRC.DG.I.6-Systems toxicolog

Structure-Mutagenicity Study of 12 Trimethylimidazopyridine Isomers Using Orbital Energies and “Spectrum-like Representation” As Descriptors

3nonenoneVRACKO M.; SZYMOSZEK A.; BARBIERI P.Vracko, M.; Szymoszek, A.; Barbieri, Pierluig