Solubility Prediction of Flavonoids Using New Developed Unifac-based Model

Abstract

Flavonoids are phytochemicals extensively used in the pharmaceutical, food, and pigment industries. They have many important biological properties including antioxidant, anti-inflammatory, antifungal, and anti-viral. The importance of flavonoids has motivated the development of many processes for the manufacture of flavonoids derivative products. The aim of this study is to develop a new set of Universal Functional Activity Coefficient (UNIFAC) parameters for solubility prediction of flavonoids in organic solvents. In this study, group interaction parameters of the UNIFAC have been regressed and improved from the solubility experimental data of flavonoids based on the activity coefficient model through the thermodynamic modelling of Solid- Liquid Equilibrium (SLE) relationship which involves an iterative step. The results showed that a more accurate prediction (lower prediction error) could be obtained using the new parameters. By using our developed parameter for flavonoids, better agreements were obtained between the experimental and the predicted values by the UNIFAC model with less than 5.57 % deviation. The results indicated that the newly developed UNIFAC-based model can adequately be used to represent the measured data with good accuracy and can be useful for the purpose of solubility estimation for flavonoids in various solvents.