Nano-QSAR: Genotoxicity of Multi-Walled Carbon Nanotubes

IJERThe 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.

Toporova AP, Toporov AA, Rallo R, Leszczynska D, Leszczynski J. Nano-QSAR: Genotoxicity of Multi-Walled Carbon Nanotubes. Int. J. Environ. Res., 2016, 10(1): 59-64

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About robertrallo

Associate Professor, Dept. d'Eng. Informàtica i Matemàtiques at URV; Director of BioCENIT, Bioinformatics & Computational Environmental Engineering Research Team at URV; Member of ATIC, Advanced Technology & Innovation Center at URV; Visiting Scholar at UCLA; Member of the WaTeR center, UCLA; Member of the Center for Environmental Implications of Nanotechnology (CEIN), UCLA; Member of the Center for Nanobiology and Predictive Toxicology (CNPT), UCLA.

Posted on March 14, 2016, in Uncategorized. Bookmark the permalink. Leave a comment.

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