Advanced Materials: TechConnect Briefs 2015Advanced Materials TechConnect Briefs 2015

Informatics, Modeling & Simulation Chapter 2

NanoSAR: Linking the structure of engineered nanomaterials with their toxicity

C. Oksel, C.Y. Ma, X.Z. Wang
University of Leeds, United Kingdom

pp. 103 - 107

Keywords: nanomaterials, nanotoxicity, nano-SAR, nano-(Q)SAR, in silico

As the production and use of engineered nanomaterials (ENMs) are increasing, we are approaching the point at which it is impossible to individually assess the toxicity of a vast number of ENMs. Considering the large number of ENMs and the variety of their properties (e.g. size, shape and surface modifications), there is a clear need for the application of structure-activity relationships (SAR) in nanosafety. Although the use of non-testing SAR methods for predicting adverse effects of ENMs has gained more and more attention over the past several years, there exist a number of limitations that influence the quality and generalizability of nano-SAR models. This study reviews SAR-related nano-aspects, from nanostructure characterization to SAR modelling tools, in order to improve the understanding of the computational modelling of nanotoxicity. The focus will be on defining the current level of knowledge in SAR modeling of ENM toxicity, demonstrating the use of SAR to predict the potential risks specific to ENMs with two case studies and integrating SAR models with risk assessment. In conclusion, we believe that this study can provide valuable insights into the current status and future potential of in silico modelling in nanotoxicology.