%0 Journal Article
%T Nano-QSAR: Genotoxicity of Multi-Walled Carbon Nanotubes
%J International Journal of Environmental Research
%I University of Tehran/Springer
%Z 1735-6865
%A Toropova, A. P.
%A Toropov, A. A.
%A Rallo, R.
%A Leszczynska, D.
%A Leszczynski, J.
%D 2016
%\ 02/01/2016
%V 10
%N 1
%P 59-64
%! Nano-QSAR: Genotoxicity of Multi-Walled Carbon Nanotubes
%K Nano-QSAR
%K MWCNT
%K Bacterial reverse mutation test
%K CORAL software
%R 10.22059/ijer.2016.56888
%X 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.
%U https://ijer.ut.ac.ir/article_56888_9c3cd9909fff081b5cf910275a6c3a17.pdf