engleski

Modeling of boiling points of benzenoid hydrocarbons revisited

Polycyclic aromatic hydrocarbons and their subset benzenoid hydrocarbons are a class of mutagenic and/or carcinogenic environmental pollutants being permanently formed by incomplete combustions. As benzenoids are ubiquitous pollutants new information about their properties and features as well as their biological activity are desirable and important. The normal boiling point per se is an important feature of a compound, moreover it is one of the indispensable physicochemical properties for a reasonable risk assessment of a chemical. Hence, several QSPR (quantitative structure property relationship) studies of the normal boiling points of smaller benzenoid hydrocarbons have recently been carried out. Many of the normal boiling points used in the training set in all these studies differ considerably from the corresponding data in the sources like Beilstein, Merck Index, and others. For example, the normal boiling point of coronene in these studies is 590 0C, but according to the aforementioned reliable sources it is 525 0C! We have carried out a novel QSPR study of the normal boiling points of benzenoid hydrocarbons using data from Beilstein and different topological indices as predictor variables. The developed models are mutually compared and some of them are of high quality.

benzenoid hydrocarbons; boiling points; QSPR

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