Applying in silico approaches to nanotoxicology: Current status and future potential

Nanomaterial development is one of the most significant technological advances of the 21st century, with considerable impact in several fields. However, nanomaterials can pose risks to human health and the environment. Therefore, it is imperative to perform toxicological tests; nonetheless, identification and analysis of all preparations is laborious. In this regard, in silico approaches facilitate nanotoxicity assessment at low cost and without involving animal testing. In this paper we review the use of computational approaches for nanotoxicology prediction. First, we present computational nanotoxicology in a regulatory context. Next, we discuss the primary computational methods used in toxicology, such as (quantitative) structure–activity relationship models, physiologically based pharmacokinetic models, and molecular modeling, and address the singularities of each method for nanomaterial analyses. Lastly, we describe several integrative approaches for computational nanotoxicology. Various database analyses combined with complementary computational approaches can lead to creative solutions for predicting toxicological effects during the design of new nanomaterials. Therefore, data-integration methods promote understanding of complex nanotoxicological events and can be used to develop successful precision models.