Unlocking the potential of in silico chemical safety assessment – A report on a cross-sector symposium on current opportunities and future challenges

Abstract

In silico chemical safety assessment can support the evaluation of hazard and risk following potential exposure to a substance. A symposium identified a number of opportunities and challenges to implement in silico methods, such as quantitative structure-activity relationships (QSARs) and read-across, to assess the potential harm of a substance in a variety of exposure scenarios, e.g. pharmaceuticals, personal care products, and industrial chemicals. To initiate the process of in silico safety assessment, clear and unambiguous problem formulation is required to provide the context for these methods. These approaches must be built on data of defined quality, while acknowledging the possibility of novel data resources tapping into on-going progress with data sharing. Models need to be developed that cover appropriate toxicity and kinetic endpoints, and that are documented appropriately with defined uncertainties. The application and implementation of in silico models in chemical safety requires a flexible technological framework that enables the integration of multiple strands of data and evidence. The findings of the symposium allowed for the identification of priorities to progress in silico chemical safety assessment towards the animal-free assessment of chemicals.