Experimental and Computational Nanotoxicology—Complementary Approaches for Nanomaterial Hazard Assessment

Abstract

The growing development and applications of nanomaterials lead to an increasing release of these materials in the environment. The adverse effects they may elicit on ecosystems or human health are not always fully characterized. Such potential toxicity must be carefully assessed with the underlying mechanisms elucidated. To that purpose, different approaches can be used. First, experimental toxicology consisting of conducting in vitro or in vivo experiments (including clinical studies) can be used to evaluate the nanomaterial hazard. It can rely on variable models (more or less complex), allowing the investigation of different biological endpoints. The respective advantages and limitations of in vitro and in vivo models are discussed as well as some issues associated with experimental nanotoxicology. Perspectives of future developments in the field are also proposed. Second, computational nanotoxicology, i.e., in silico approaches, can be used to predict nanomaterial toxicity. In this context, we describe the general principles, advantages, and limitations especially of quantitative structure–activity relationship (QSAR) models and grouping/read-across approaches. The aim of this review is to provide an overview of these different approaches based on examples and highlight their complementarity.

Synthesis, Toxicity Assessment, Environmental and Biomedical Applications of MXenes: A Review

“…[ 163 ]. An emerging paradigm of prediction nanotoxicology also include the widespread use of computational methods based on including quantitative structure–activity relationship (QSAR) models, grouping/read-across approaches [ 164 ], molecular docking and molecular dynamics simulations [ 165 ]. These methods will enable the development of new applications of MXenes with rapid, inexpensive and bioethical studies of their safety.…”

Analysis of Nanomaterials on Biological and Environmental Systems and New Analytical Methods for Improved Detection

“…Lastly, a fairly recent method to determine nanotoxicity is through in silico analyses. These methods have proven advantageous as they bypass the costs of extensive in vitro and in vivo experiments and remove the need for animal experiments [ 83 ]. These in silico studies helped provide insight into potential alternative testing methods for nanotoxicity as existing experimental data surrounding the tested NPs and ENMs confirmed the results of the computational data obtained [ 84 , 85 ].…”

Assessing the Cytotoxicity of TiO2−x Nanoparticles with a Different Ti3+(Ti2+)/Ti4+ Ratio

“…Cultured broblasts are widely considered to be an informative model for detecting the cytotoxicity of metallic NPs [22][23][24]. However, the eld of nanotoxicology requires novel, standardized approaches to detect hazardous bioeffects of nanomaterials and nanotoxicity mechanisms [25,26]. There is accumulating evidence that the assessment of eryptosis is a suitable model for determining biocompatibility of nanoparticles [27][28][29][30][31][32][33].…”