Linear and nonlinear quantitative structure-property relationship models for solubility of some anthraquinone, anthrone and xanthone derivatives in supercritical carbon dioxide.

A quantitative structure-property relation (QSPR) study was conducted on the solubility in supercritical fluid carbon dioxide (SCF-CO2) of some recently synthesized anthraquinone, anthrone and xanthone derivatives. The data set consisted of 29 molecules in various temperatures and pressures, which form 1190 solubility data. The combined data splitting-feature selection (CDFS) strategy, which previously developed in our research group, was used as descriptor selection and model development method.