Solubility prediction in non-aqueous binary solvents using a combination of Jouyban-Acree and Abraham models
چکیده
The Abraham solvent equation coefficients and solute's descriptors were used to develop quantitative structure property relationships (QSPR) for calculating the interaction parameters of the Jouyban-Acree model. The applicability of the proposed methods for predicting solubility of five different solutes dissolved in 194 various non-aqueous binary solvents has been evaluated by mean percentage deviation (MPD). The most accurate method employed experimental solubilities in mono-solvents and water-to-solvent parameters and the overall MPD was 4.7 (+/- 4.0). MPDs of ab inito prediction methods using water-to-solvent and gas-to-solvent parameters were 33.4 (+/- 20.7) and 23.8 (+/- 21.6)%, respectively, and the most accurate predictions were obtained using average predicted solubility approach which produced MPD of 20.4 (+/- 16.8)%. Therefore, using two experimental data the expected prediction error was similar to 5 and using the ab initio method was similar to 24%. (c) 2006 Elsevier B.V. All rights reserved.