Predicting solubility of anthracene in non-aqueous solvent mixtures using a combination of Jouyban-Acree and Abraham models.
Quantitative structure property relationships were proposed to calculate the binary interaction terms of the Jouyban-Acree model using coefficients of Abraham solvational models. The applicability of the proposed methods for reproducing solubility data of anthracene in binary solvents has been evaluated using 56 solubility data sets collected from the literature. The mean percentage deviation (MPD) of experimental and calculated solubilities, using predicted mole fraction solubility of anthracene in solvents 1 and 2, has been computed as a measure of accuracy and the MPD of the proposed methods were 5.5 and 4.2%. The accuracy of the method was compared with that of a previously reported method where the MPD was 14.4% and the mean differences between proposed and previous methods was statistically significant. To provide a predictive model, solubility of anthracene was computed using Abraham solvational models and employed to predict the solubility in binary solvents using derived model constants of Jouyban-Acree model and the obtained MPDs were 37.9 and 22.2%, respectively.
Jouybana
Abolghasem
A
Faculty of Pharmacy and Drug Applied Research Centre, Tabriz University of Medical Sciences, Tabriz 51664, Iran. ajouyban@hotmail.com
Khoubnasabjafari
Maryam
M
Acree
William Eugene
WE
D000465:Algorithms; D000873:Anthracenes / Q000737:chemistry*; D003198:Computer Simulation; D005740:Gases / Q000737:chemistry; D008956:Models, Chemical; D021281:Quantitative Structure-Activity Relationship; D012995:Solubility; D012997:Solvents / Q000737:chemistry*; D014867:Water / Q000737:chemistry
D000873:Anthracenes; D005740:Gases; D012997:Solvents; D014867:Water; C034020:anthracene