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Nano-QSAR: Genotoxicity of Multi-Walled Carbon Nanotubes | ||
International Journal of Environmental Research | ||
مقاله 7، دوره 10، شماره 1، اردیبهشت 2016، صفحه 59-64 اصل مقاله (285.92 K) | ||
نوع مقاله: Original Research Paper | ||
شناسه دیجیتال (DOI): 10.22059/ijer.2016.56888 | ||
نویسندگان | ||
A. P. Toropova1؛ A. A. Toropov* 1؛ R. Rallo2؛ D. Leszczynska3؛ J. Leszczynski4 | ||
1Istituto di Ricerche Farmacologiche Mario Negri, Milano, Italy | ||
2Departament d'Enginyeria Informatica i Matematiques, Universitat Rovira i Virgili, Catalunya, Spain | ||
3Interdisciplinary Nanotoxicity Center, Department of Civil and Environmental Engineering, Jackson State University, USA | ||
4Interdisciplinary Nanotoxicity Center, Department of Chemistry and Biochemistry, Jackson State University, USA | ||
چکیده | ||
The study was carried out to develop an efficient approach for prediction the genotoxicity of carbon nanotubes. The experimental data on the bacterial reverse mutation test (TA100) on multi-walled carbon nanotubes (MWCNTs) was collected from the literature and examined as an endpoint. By means of the optimal descriptors calculated with the Monte Carlo method a mathematical model of the endpoint was built up. The model is represented by a function of: (i) dose (µg/plate); (ii) metabolic activation (i.e. with S9 mix or without S9 mix); and (iii) two types of MWCNTs. The above listed conditions were represented by so-called quasi-SMILES. Simplified molecular input-line entry system (SMILES) is a tool for representation of molecular structure. The quasi-SMILES is a tool to represent physicochemical and / or biochemical conditions for building up a predictive model. Thus, instead of well-known paradigm of predictive modeling “endpoint is a mathematical function of molecular structure” a fresh paradigm “endpoint is a mathematical function of available eclectic data (conditions) is suggested. | ||
کلیدواژهها | ||
Nano-QSAR؛ MWCNT؛ Bacterial reverse mutation test؛ CORAL software | ||
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