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Development of Theoretical Descriptors for Cytotoxicity Evaluation of Metallic Nanoparticles

Title
Development of Theoretical Descriptors for Cytotoxicity Evaluation of Metallic Nanoparticles
Author
윤태현
Keywords
OXIDE NANOPARTICLES; NANO-QSAR; PLATINUM NANOPARTICLES; GOLD NANOPARTICLES; LASER-ABLATION; ECLECTIC DATA; PREDICTION; TOXICITY; TRANSLATOR; STABILITY
Issue Date
2017-07
Publisher
AMER CHEMICAL SOC
Citation
CHEMICAL RESEARCH IN TOXICOLOGY, v. 30, no. 8, page. 1549-1555
Abstract
Motivated by the recent development of quantitative structure activity relationship (QSAR) methods in the area of nanotoxicology, we proposed an approach to develop additional descriptors based on results of first-principles calculations. For the evaluation of the biochemical activity of metallic nanoparticles, we consider two processes: ion extraction from the surface of a specimen to aqueous media and water dissociation on the surface. We performed calculations for a set of metals (Al, Fe, Cu, Ag, Au, and Pt). Taking into account the diversity of atomic structures of real metallic nanoparticles, we performed calculations for different models such as (001) and (111) surfaces, nanorods, and two different cubic nanoparticles of 0.6 and 0:3 nm size. Significant energy dependence of the processes from the selected model of nanoparticle suggests that for the coned description we should combine the calculations for several representative models. In addition to the descriptors of chemical activity of the metallic nanoparticles for the two studied processes, we propose descriptors for taking into account the dependence Of chemical activity from the size and shape of nanoparticles. Routes to minimization of computational costs for these calculations are also discussed.
URI
https://pubs.acs.org/doi/10.1021/acs.chemrestox.7b00026https://repository.hanyang.ac.kr/handle/20.500.11754/114728
ISSN
0893-228X; 1520-5010
DOI
10.1021/acs.chemrestox.7b00026
Appears in Collections:
COLLEGE OF NATURAL SCIENCES[S](자연과학대학) > CHEMISTRY(화학과) > Articles
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