title: Quasi-QSAR for mutagenic potential of multi-walled carbon-nanotubes.
abstract: Available on the Internet, the CORAL software (http://www.insilico.eu/coral) has been used to build up quasi-quantitative structure-activity relationships (quasi-QSAR) for prediction of mutagenic potential of multi-walled carbon-nanotubes (MWCNTs). In contrast with the previous models built up by CORAL which were based on representation of the molecular structure by simplified molecular input-line entry system (SMILES) the quasi-QSARs based on the representation of conditions (not on the molecular structure) such as concentration, presence (absence) S9 mix, the using (or without the using) of preincubation were encoded by so-called quasi-SMILES. The statistical characteristics of these models (quasi-QSARs) for three random splits into the visible training set and test set and invisible validation set are the following: (i) split 1: n=13, r(2)=0.8037, q(2)=0.7260, s=0.033, F=45 (training set); n=5, r(2)=0.9102, s=0.071 (test set); n=6, r(2)=0.7627, s=0.044 (validation set); (ii) split 2: n=13, r(2)=0.6446, q(2)=0.4733, s=0.045, F=20 (training set); n=5, r(2)=0.6785, s=0.054 (test set); n=6, r(2)=0.9593, s=0.032 (validation set); and (iii) n=14, r(2)=0.8087, q(2)=0.6975, s=0.026, F=51 (training set); n=5, r(2)=0.9453, s=0.074 (test set); n=5, r(2)=0.8951, s=0.052 (validation set).
authors.affiliation: IRCCS, Istituto di Ricerche Farmacologiche Mario Negri, Via La Masa 19, 20156 Milano, Italy. Electronic address: andrey.toropov@marionegri.it.
authors.forename: Andrey A
authors.initials: AA
authors.lastname: Toropov
authors.affiliation: IRCCS, Istituto di Ricerche Farmacologiche Mario Negri, Via La Masa 19, 20156 Milano, Italy.
authors.forename: Alla P
authors.initials: AP
authors.lastname: Toropova
mesh_terms: D003198:Computer Simulation; D004785:Environmental Pollutants / Q000633:toxicity*; D009152:Mutagenicity Tests / Q000379:methods*; D009153:Mutagens / Q000633:toxicity*; D037742:Nanotubes, Carbon / Q000737:chemistry / Q000633:toxicity*; D021281:Quantitative Structure-Activity Relationship; D012475:Salmonella / Q000187:drug effects; D012984:Software / Q000592:standards
chemical_list: D004785:Environmental Pollutants; D009153:Mutagens; D037742:Nanotubes, Carbon
keywords: MWCNT; Monte Carlo method; Mutagenicity TA100; Quasi-QSAR