Use of Group Contribution Methods, Hansen’s Theory of Solubility and Microsoft Excel in the Selection of Solvents for the Extraction of Natural Products

Abstract

Usually, Hansen's theory and the COSMO continuous solvation models have been used for the selection of solvents related to a solute, using the HSPiP and COSMO-RS computational tools, respectively. Those tools are not always available to many researchers; for this reason, Microsoft Excel has been used for the estimation of good solvents in the extraction of natural products of high value and interesting for the food, pharmaceutical and cosmetic industries. This method is applicable to cases where there is little, or practically no information about the compound of interest, for which functional group contribution methods are used, among them, the Joback method for the estimation of properties necessary for the determination of solubility models, and Van Krevelen method for the initial estimation of the Hansen solubility parameters. For solubility estimates, the Flory-Hugging model is used, from which and its classification, according to the North American Pharmacopeia, the good and bad solvents are defined in the selected database for the final estimation of Hansen's parameters and the solubility region. The methodology was validated with ten study cases reported in the literature.