Quasi-QSAR for mutagenic potential of multi-walled carbon-nanotubes

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, r2 = 0.8037, q2 = 0.7260, s = 0.033, F = 45 (training set); n = 5, r2 = 0.9102, s = 0.071 (test set); n = 6, r2 = 0.7627, s = 0.044 (validation set); (ii) split 2: n = 13, r2 = 0.6446, q2 = 0.4733, s = 0.045, F = 20 (training set); n = 5, r2 = 0.6785, s = 0.054 (test set); n = 6, r2 = 0.9593, s = 0.032 (validation set); and (iii) n = 14, r2 = 0.8087, q2 = 0.6975, s = 0.026, F = 51 (training set); n = 5, r2 = 0.9453, s = 0.074 (test set); n = 5, r2 = 0.8951, s = 0.052 (validation set).