In silico modelling: moving towards risk assessment and substitution
Presented by Emilio Benfenati (Istituto di ricerche Farmacologiche Mario Negri)
In silico models are still largely addressing individual endpoints within specific models, aiming to predict the property value of one or more substances of interest for that endpoint. However, the interest of our society is moving towards more complex perspectives, which require more ambitious scenarios. Thus, in silico models are now facing integrated, more general problems. The use of computer approaches offers the possibility to exploit large collections of data, regulatory issues, and explanations about reasoning. The heuristic approach provided by many in silico models will be more and more applied to cope with these needs. In this perspective, we will show some examples of new tools, available to address risk assessment and substitution. To cope with risk assessment, it is necessary to proceed beyond the classical predictive models evaluating hazard. Information regarding the exposure scenarios is requested. We will show the example of the SPHERA software modules, to address six specific scenarios, and in particular, we will see the example of cosmetics. Regulatory thresholds have to be considered, and the composition of multiple ingredients in a cosmetic product. For the substitution issue, we will present the strategy adopted by the ToxEraser software. This identifies substituents using a read-across approach. This software can be applied to cosmetics, and other situations, and can be coupled to the SPHERA tool, facilitating the substitution of the riskiest ingredient in a product.