Ternary Phase Diagram Modeling of Chiral Medetomidine Salts Using NRTL-SAC Model

Document Type: Regular Article

Authors

1 Imam Hossein University

2 Faculty of Chemical, Gas and Petroleum Engineering, Semnan University, Semnan, Iran

3 Department of Chemistry, Shahid Beheshti University, Evin, Tehran, Iran

Abstract

Experimental determination of solubility and ternary phase diagram of chiral compound are of tedious and time consuming tasks, and in many cases, there is not enough experimental data for different enantiomeric compositions to access the experimental ternary phase diagram. Using thermodynamic models with predictive capability, having less dependency on experimental data, affords a great advantage for ternary phase diagram modeling of these compounds. In this study, NRTL-SAC model, as one of the known and famous predictive models in the solubility modeling of pharmaceutical compounds, has been applied to ternary phase diagram modeling of chiral medetomidine salts in alcohols. NRTL-SAC molecular parameters of each chiral compound were calculated just by using racemic point solubility data before being used for the solubility prediction of other enantiomeric compositions. The results of thermodynamic modeling and the predictive data are compared with those of the experimental data. Root mean square error (RMSE) is also calculated for each compound. It was observed that, there is a small deviation between predictive and experimental ternary phase diagrams. The eutectic points of chiral compounds in both racemic and conglomerate forms are also well predicted through this method.

Graphical Abstract

Ternary Phase Diagram Modeling of Chiral Medetomidine Salts Using NRTL-SAC Model

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