Abstract
As listed by the European Chemicals Agency, the three elements in evaluating the hazards of engineered nanomaterials (ENMs) include the integration and evaluation of toxicity data, categorization and labeling of ENMs, and derivation of hazard threshold levels for human health and the environment. Assessing the hazards of ENMs solely based on laboratory tests is time-consuming, resource intensive, and constrained by ethical considerations. The adoption of computational toxicology into this task has recently become a priority. Alternative approaches such as (quantitative) structure–activity relationships ((Q)SAR) and read-across are of significant help in predicting nanotoxicity and filling data gaps, and in classifying the hazards of ENMs to individual species. Thereupon, the species sensitivity distribution (SSD) approach is able to serve the establishment of ENM hazard thresholds sufficiently protecting the ecosystem. This article critically reviews the current knowledge on the development of in silico models in predicting and classifying the hazard of metallic ENMs, and the development of SSDs for metallic ENMs. Further discussion includes the significance of well-curated experimental datasets and the interpretation of toxicity mechanisms of metallic ENMs based on reported models. An outlook is also given on future directions of research in this frontier.
Highlights
Nanotechnology has been identified as a key-enabling technology by the European Commission [1]
To provide an overview of the key issues in this field, the following aspects are discussed in the review: (i) the state-of-the-art of the development of nano-(Q)SARs and read-across, and of the development of sensitivity distribution (SSD) for metallic engineered nanomaterials (ENMs); (ii) the availability of laboratory-derived data for ENM-related modeling; (iii) the interpretation of toxicity mechanisms of metallic ENMs based on developed models; and (iv) an outlook on future directions of research in this frontier
It is commonly indicated that the release of ions and generation of reactive oxygen species (ROS) are two of the main mechanisms of metallic ENMs triggering toxicity, besides the possible direct steric hindrance caused by the particles per se and the ENMs acting as carriers of toxic chemicals
Summary
Nanotechnology has been identified as a key-enabling technology by the European Commission [1]. To provide an overview of the key issues in this field, the following aspects are discussed in the review: (i) the state-of-the-art of the development of nano-(Q)SARs and read-across, and of the development of SSDs for metallic ENMs; (ii) the availability of laboratory-derived data for ENM-related modeling; (iii) the interpretation of toxicity mechanisms of metallic ENMs based on developed models; and (iv) an outlook on future directions of research in this frontier This information will be of benefit to the researchers working in the field of ENM-related modeling and to product developers aiming to introduce safe and environmentally benign ENMs to the market. The discussion on environmental risks of metallic ENMs will serve regulatory purposes
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