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Comparing and combining in silico outcomes and in vitro mechanism-based assays to predict genotoxicity 

Stalford SA; Cayley A; Derr R; Hendriks G; 

Genotoxicity is of major concern in human health risk assessment, and as such, regulatory guidance across a diverse number of industries calls for extensive genotoxicity testing to be carried out on new chemical entities. As there is an ambition to abolish in-vivo experiments when assessing safety, in-vitro assays have also been incorporated into regulatory decision making. (Q)SAR and high-throughput assays can provide valuable information about mechanism of action and can be considered as alternatives, or add context to traditional regulatory assays. However, how do these technologies compare in terms of activity prediction, and can their results be combined to give a better overall prediction for genotoxicity?