Key words: molecular descri ptor, supercritical carbon dioxide, solubility, method QSPR, software and analytical complex, database
Mathematical models of the solubility of various groups of organic substances in supercritical carbon dioxide are proposed. The developed models are based on the quantitative structure-property ratio method. The key feature of the method is to obtain the relationship between the predicted property and the structure of the substance molecule (molecular descri ptors). As part of the work, molecular descri ptors affecting solubility were selected and dependences of the solubility of organic substances in supercritical carbon dioxide were obtained using the multiple linear regression method. The models were developed using a developed software and analytical complex and an original database containing information on the solubility of substances in supercritical carbon dioxide and information on the molecular descri ptors of soluble substances. The predictive ability of the developed models was evaluated using training and test samples of experimental data on the solubility of substances in supercritical carbon dioxide at various pressure and temperature parameters. Based on the results obtained, it was concluded that the developed models are promising for predicting the solubility of substances in supercritical carbon dioxide.
doi:10.1134/S1990793125701039