In an article published on December 23, 2015 in the peer-reviewed journal Toxicology and Applied Pharmacology, David A. Winkler from the Commonwealth Scientific and Industrial Research Organisation (CSIRO), Australia, reviews challenges in the assessment of potential adverse biological effects of nanomaterials. Nanomaterials vary from small organic molecules regarding their composition, size, shape, aqueous solubility, interactions with biological macromolecules, and many more properties. Winkler summarizes ab initio modeling of the structure and properties of pristine nanoparticles, interaction modeling between nanoparticles and their environment, and machine learning and other statistical models of the biological effects of nanoparticles, e.g. quantitative structure-activity relationship (QSAR). Data on the biological and physicochemical properties as well as mathematical descriptors for these properties are often missing. These knowledge gaps may prevent the successful application of modeling methods in the current risk assessment, Winkler states. However, several examples of successful computational methods are given in the article. The progress of the last five years is summarized with respect to the applicability of computational modeling in prioritizing and/or regulating nanomaterials. The provision of sufficient high quality data, predictive models, mechanistic details, and decision support tools for regulators is still a long way to go, Winkler concludes.


Winkler, D.A. (2015). “Recent advances, and unresolved issues, in the application of computational modelling to the prediction of the biological effects of nanomaterials.Toxicology and Applied Pharmacology (available online on December 23, 2015).