ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

The index of ideality of correlation: models for flammability of binary liquid mixtures

Alla P. Toropova, Andrey A. Toropov, Edoardo Carnesecchi, Emilio Benfenati, and Jean Lou Dorne

Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Milan, Italy

E-mail: alla.toropova@marionegri.it

Abstract: Data on flammability of binary liquid mixtures are necessary to rational classification of different binary mixtures of liquids. List of corresponding binary mixtures, which have practical applications, is large and gradually, this list is increasing. Hence, reliable models for the endpoint can be useful. Simplified molecular input-line entry system (SMILES) is the representation of the molecular structure. The SMILES can be applied to build up quantitative structure—property/activity relationships (QSPRs/QSARs). Quasi-SMILES is the expansion of traditional SMILES by means of additional symbols that reflect “eclectic” conditions which able to influence physicochemical endpoints. The applying of the quasi-SMILES to build up model for flammability of binary liquid mixtures has indicated that the approach gives quite good model for the flash points (°C) of binary mixtures of organic substances. The index of ideality of correlation (IIC) is a new criterion of predictive potential. The attempts of applying of the IIC to improve models for flammability of binary liquid mixtures were successful.

Keywords: Flash point ; Binary mixture ; Environmental protection ; QSPR ; Index of ideality of correlation (IIC) ; CORAL software 

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-019-00903-w

Chemical Papers 74 (2) 601–609 (2020)