Fullerenes C60 and C70: a model for solubility by applying the correlation intensity index

Abstract

Fullerenes are materials which have many applications as in the field of chemical technology as well as in the field of biochemistry and medicine. Solubility of fullerenes in different solvents has been studied many times in the field of computational chemistry. However, analysis of different approaches which able help to solve the task of prediction of solubility fullerenes remains attractive and very important direction of scientific activity. The correlation intensity index (CII) is a new criterion of the predictive potential of models. The applying of CII together with Index of Ideality Correlation (IIC) in modeling of fullerenes solubility in various solvents by the Monte Carlo method using the CORAL software (http://www.insilico.eu/coral) indicates that applying of the CII improves the predictive potential of these models. These models can be applied for systematization of ecological, biochemical, and medicinal knowledge related to applying of fullerenes. This systematization gradually becomes a factor of key importance, since the applying of the fullerenes expanded day by day.