The Correlation Contradictions Index (CCI): Building up reliable models of mutagenic potential of silver nanoparticles under different conditions using quasi-SMILES

Abstract

The interpretation of the mutagenic potential of silver nanoparticles as a mathematical function of (i) dose; (ii) coating; and (iii) type of mutagenicity (TA98 and TA100) gives quantitative models with good statistical quality. So-called quasi-SMILES are used to represent examined objects (silver nanoparticles under different conditions) for building up models. Simplified molecular input-line entry systems (SMILES) is a well-known sequence of symbols for representation of the molecular structure. Quasi-SMILES is a similar sequence of symbols for representation of experimental conditions. The Correlation Contradiction Index (CCI) calculated with data on the calibration set gives possibility to predict quality of correlation of “experimental vs. calculated values of endpoint” for external validation set.