Abstract
Investigation of the solubility of anthracene can yield potential models to give insights into solvent–solute systems of polyaromaric hydrocarbons (PAHs). This is important in petroleum industries and also fluorescence studies of polyaromatics in organic phases. A five parametric linear QSPR model, based structural/theoretical descriptors of solvents, and a five parametric LSER model using empirical scales, are developed to predict the Ostwald solubility coefficient of anthracene in various organic solvents. Both QSPR and LSER models obtained good prediction quality with covering 84 and 88% of data variance, respectively. The validation process of these models was done using cross validation, y-randomization and external test set. The applicability domain of the proposed model was also calculated using both a Williams plot and the standardization approach. The first model shows the role of some structural features combined with mass, charge and electronegativity of solvents in prediction of anthracene’s Ostwald solubility coefficient in organic phases. In addition, the second, alternative model based on empirical scales reveals the contributions of solvent polarity, polarizability, dielectric constant and acidity parameter to the solubility of anthracene.
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