A review of in silico toxicology approaches to support the safety assessment of cosmetics-related materials

In silico tools and resources are now used commonly in toxicology and to support the “Next Generation Risk Assessment” (NGRA) of cosmetics ingredients or materials. This review provides an overview of the approaches that are applied to assess the exposure and hazard of a cosmetic ingredient. For both hazard and exposure, databases of existing information are used routinely. In addition, for exposure, in silico approaches include the use of rules of thumb for systemic bioavailability as well as physiologically-based kinetics (PBK) and multi-scale models for estimating internal exposure at the organ or tissue level. (Internal) Thresholds of Toxicological Concern are applicable for the safety assessment of ingredients at low concentrations. The use of structural rules, (Quantitative) Structure-Activity Relationships ((Q)SARs) and read-across are the most typically applied modelling approaches to predict hazard. Data from exposure and hazard assessment are increasingly being brought together in NGRA to provide an overall assessment of the safety of a cosmetic ingredient. All in silico approaches are reviewed in terms of their maturity and robustness for use.