The index of ideality of correlation: models of the flash points of ternary mixtures.

Reliable information related to the flash point of ternary mixtures assists in the rational classification of different ternary mixtures of liquids. Hence, dependable computational models for the predictions of the abovementioned endpoint can be useful. A simplified molecular input-line entry system (SMILES) is the representation of the molecular structure. Quasi-SMILES is the expansion of traditional SMILES by means of additional symbols that reflect ''eclectic'', which are able to influence the physicochemical behaviour of substances. The application of quasi-SMILES to build up a model for the flammability of ternary liquid mixtures has indicated that the approach provides a very good model for the flash points of the ternary mixtures of organic substances. The index of ideality of correlation (IIC) is a criterion of the predictive potential of the QSPR/QSAR models. The attempts of applying IIC to improve models for the flammability of ternary liquid mixtures confirm the applicability of this criterion to improve the predictive potential of the above-mentioned models. [ABSTRACT FROM AUTHOR]