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Quasi-SMILES-Based Nano-Quantitative Structure-Activity Relationship Model to Predict the Cytotoxicity of Multiwalled Carbon Nanotubes to Human Lung Cells

Title
Quasi-SMILES-Based Nano-Quantitative Structure-Activity Relationship Model to Predict the Cytotoxicity of Multiwalled Carbon Nanotubes to Human Lung Cells
Author
윤태현
Keywords
METAL-OXIDE NANOPARTICLES; EMBRYONIC KIDNEY-CELLS; MONTE-CARLO METHOD; QSAR MODEL; ECLECTIC DATA; OPTIMAL DESCRIPTOR; MEMBRANE DAMAGE; RANDOM EVENT; MATHEMATICAL FUNCTION; TIO2 NANOPARTICLES
Issue Date
2018-02
Publisher
AMER CHEMICAL SOC
Citation
CHEMICAL RESEARCH IN TOXICOLOGY, v. 31, no. 3, page. 183-190
Abstract
Quantitative structure-activity relationship (QSAR) models for nanomaterials (nano-QSAR) were developed to predict the cytotoxicity of 20 different types of multiwalled carbon nanotubes (MWCNTs) to human lung cells by using quasi-SMILES. The optimal descriptors, recorded as quasi-SMILES, were encoded to represent the physicochemical properties and experimental conditions for the MWCNTs from 276 data records collected from previously published studies. The quasi-SMILES used to build the optimal descriptors were (i) diameter, (ii) length, (iii) surface area, (iv) in vitro toxicity assay, (v) cell line, (vi) exposure time, and (vii) dose. The model calculations were performed by using the Monte Carlo method and computed with CORAL software ( www.insilico.eu/coral ). The quasi-SMILES-based nano-QSAR model provided satisfactory statistical results (R-2 for internal validation data sets: 0.60-0.80; R-pred(2) for external validation data sets: 0.81-0.88). The model showed potential for use in the estimation of human lung cell viability after exposure to MWCNTs with the following properties: diameter, 12-74 nm; length, 0.19-20.25 mu m; surface area, 11.3-380.0 m(2)/g; and dose, 0-200 ppm.
URI
https://pubs.acs.org/doi/10.1021/acs.chemrestox.7b00303http://repository.hanyang.ac.kr/handle/20.500.11754/117490
ISSN
0893-228X; 1520-5010
DOI
10.1021/acs.chemrestox.7b00303
Appears in Collections:
COLLEGE OF NATURAL SCIENCES[S](자연과학대학) > CHEMISTRY(화학과) > Articles
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