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A Review of Recent Advances towards the Development of (Quantitative) Structure-Activity Relationships for Metallic Nanomaterials

1
Institute of Environmental Sciences, Leiden University, 2300 RA Leiden, The Netherlands
2
Centre for Safety of Substances and Products, National Institute of Public Health and the Environment (RIVM), 3720 BA Bilthoven, The Netherlands
*
Author to whom correspondence should be addressed.
Materials 2017, 10(9), 1013; https://doi.org/10.3390/ma10091013
Received: 1 July 2017 / Revised: 8 August 2017 / Accepted: 28 August 2017 / Published: 31 August 2017
(This article belongs to the Special Issue Environmental Impact of Nanomaterials)
Gathering required information in a fast and inexpensive way is essential for assessing the risks of engineered nanomaterials (ENMs). The extension of conventional (quantitative) structure-activity relationships ((Q)SARs) approach to nanotoxicology, i.e., nano-(Q)SARs, is a possible solution. The preliminary attempts of correlating ENMs’ characteristics to the biological effects elicited by ENMs highlighted the potential applicability of (Q)SARs in the nanotoxicity field. This review discusses the current knowledge on the development of nano-(Q)SARs for metallic ENMs, on the aspects of data sources, reported nano-(Q)SARs, and mechanistic interpretation. An outlook is given on the further development of this frontier. As concluded, the used experimental data mainly concern the uptake of ENMs by different cell lines and the toxicity of ENMs to cells lines and Escherichia coli. The widely applied techniques of deriving models are linear and non-linear regressions, support vector machine, artificial neural network, k-nearest neighbors, etc. Concluded from the descriptors, surface properties of ENMs are seen as vital for the cellular uptake of ENMs; the capability of releasing ions and surface redox properties of ENMs are of importance for evaluating nanotoxicity. This review aims to present key advances in relevant nano-modeling studies and stimulate future research efforts in this quickly developing field of research. View Full-Text
Keywords: nano-(Q)SARs; metallic nanomaterials; risk assessment; cellular uptake; toxicity nano-(Q)SARs; metallic nanomaterials; risk assessment; cellular uptake; toxicity
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Chen, G.; Vijver, M.G.; Xiao, Y.; Peijnenburg, W.J. A Review of Recent Advances towards the Development of (Quantitative) Structure-Activity Relationships for Metallic Nanomaterials. Materials 2017, 10, 1013.

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