New structure-based models for the prediction of normal boiling point temperature of ternary azeotropes Scientific paper

Abstract

Recently, development of the QSPR models for mixtures has rec­eived much attention. The QSPR modelling of mixtures requires the use of the appropriate mixture descriptors. In this study, 12 mathematical equations were considered to compute mixture descriptors from the individual components for the prediction of normal boiling points of 78 ternary azeotropic mixtures. Mul­tiple linear regression (MLR) was employed to build all QSPR models. Mem­orized_ACO algorithm was employed for subset variable selection. An ensemble model was also constructed using averaging strategy to improve the predictability of the final QSAR model. The models have been validated by a test set comprised of 24 ternary azeotropes and by different statistical tests. The resulted ensemble QSPR model had R2training, R2test and q2 of 0.97, 0.95, and 0.96, respectively. The mean absolute error (MAE), as a good indicator of model performance, were found to be 3.06 and 3.52 for training and testing sets, respectively.