Solubility prediction of anthracene in mixed solvents using a minimum number of experimental data.
Numerical methods to predict the solubility of anthracene in mixed solvents have been proposed. A minimum number of 3 solubility data points in sub-binary solvents has been employed to calculate the solvent-solute interaction terms of a well established colsolvency model, i.e. the combined nearly ideal binary solvent/Redlich-Kister model. The calculated interaction terms were used to predict the solubility in binary and ternary solvent systems. The predicted solubilities have been compared with experimental solubility data and the absolute percentage mean deviation (APMD) has been computed as a criterion of prediction capability. The overall APMD for 25 anthracene data sets in binary solvents is 0.40%. In order to provide a predictive method, which is based fully on theoretical calculations, the quantitative relationships between sub-binary interaction terms and physicochemical properties of the solvents have been presented. The overall APMD value for 41 binary data sets is 9.19%. The estimated binary interaction terms using a minimum number of data points and the quantitative relationships have then been used to predict anthracene solubility data in 30 ternary solvent systems. The produced APMD values are 3.72 and 15.79%, respectively. To provide an accurate correlation for solubility in ternary solvent systems, an extension to the combined nearly ideal multicomponenet solvent/Redlich-Kister (CNIMS/R-K) model was proposed and the corresponding overall AMPD is 0.38%.
Jouyban
Abolghasem
A
Faculty of Pharmacy, The University of Sydney, NSW, Australia. ajouyban@hotmail.com
Khoubnasabjafari
Maryam
M
Chan
Hak-Kim
HK
Clark
Brian J
BJ
Acree
William E
WE
D000873:Anthracenes / Q000737:chemistry*; D008956:Models, Chemical; D011237:Predictive Value of Tests; D012995:Solubility; D012997:Solvents / Q000737:chemistry*; D013329:Structure-Activity Relationship
D000873:Anthracenes; D012997:Solvents; C034020:anthracene