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• W4387653745 endingPage "113966" @default.
• W4387653745 startingPage "113966" @default.
• W4387653745 abstract "The Jouyban-Acree model is the most common in the solubility prediction area. This work focused on providing the various mathematical models derived from the Jouyban-Acree equation for the solubility prediction of sulfanilamide in nine binary solvent mixtures in the 278.15 to 318.15 K temperature range. 24 various computational models are reported in this work, which are derived from the Jouyban-Acree equation and include the terms Abraham solute, solvent, Hansen solubility parameters, QSPR, and Yalkowsky models with the Van't Hoff and Apelblat parameters. This study reveals the reliability of the predicted solubility values from these 24 different computational models compared with one another's equations. By calculating the %ARD, it was validated that any variation to the Jouyban-Acree equation's parameters, including those that affect the solute, solvent, and Hansen solubility properties, in addition to the Van't Hoff, Apelblat parameters, and Yalkowsky model, made any difference in the solubility values as compared to experimentally obtained solubility data that had previously been published. Using mono-solvent solubility data to calculate binary solubility with the Yalkowsky model can be a useful and efficient approach, and it could be especially important in situations where experimental binary solubility data is limited or unavailable. However, the Yalkowsky model showed a low overall percentage relative deviation of 60.930% compared to other computed models. In the binary solvent systems, the Yalkowsky model had the least %ARD in methanol (w) + ethanol (1-w) (3.77%), followed by acetone (w) + methanol (1-w) (9.34%) and acetone (w) + ethanol (1-w) (23.57%). The Modified Yalkowsky-Jouyban-Acree Model, in combination with the Abraham Solute Parameter Model, demonstrated the lowest %ARD of 3.81% in the methanol (w) + ethanol (1-w) binary mixture. Similarly, in most combined versions of the Jouyban-Acree models incorporating various Apelblat and Van't Hoff parameters, the lowest %ARD observed was 10.16% in the methanol (w) + ethanol (1-w) binary mixture. The Yalkowsky model also showed a lower average percentage deviation than other models in acetone, methanol, and ethanol as the first solvent, with values of 50.535%, 58.943%, and 84.7%, respectively. The Yalkowsky model provided a good fit to the experimental data, with regression coefficients of 0.87895, 0.96911, and 0.98164 for acetone, ethanol, and methanol as the first solvents in binary solvent systems." @default.
• W4387653745 created "2023-10-16" @default.
• W4387653745 creator A5013144264 @default.
• W4387653745 creator A5076739605 @default.
• W4387653745 creator A5086964627 @default.
• W4387653745 creator A5093066515 @default.
• W4387653745 date "2023-10-01" @default.
• W4387653745 modified "2023-10-16" @default.
• W4387653745 title "Predicting Sulfanilamide Solubility in Mixed Solvents: A Comparative Analysis of Computational Models" @default.
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