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Computational Tools for Solubility Prediction of Celecoxib in the Binary Solvent Systems Publisher



Rahimpour E1, 2 ; Mohammadian E3 ; Jouyban A1, 5
Authors
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Authors Affiliations
  1. 1. Pharmaceutical Analysis Research Center and Faculty of Pharmacy, Tabriz University of Medical Sciences, Tabriz, Iran
  2. 2. Food and Drug Safety Research Center, Tabriz University of Medical Sciences, Tabriz, Iran
  3. 3. Department of Medicinal Chemistry, Faculty of Pharmacy, Tehran University of Medical Sciences, Tehran, Iran
  4. 4. Department of Chemistry, University of North Texas, Denton, 76203-5070, TX, United States
  5. 5. Digestive Diseases Research Institute, Tehran University of Medical Sciences, Tehran, Iran

Source: Journal of Molecular Liquids Published:2020


Abstract

Some linear and non-linear predictive cosolvency models in combination with Abraham and Hansen parameters are proposed for prediction of celecoxib (CXB) solubility in various cosolvency systems. To train the cosolvency models, collected solubility data for CXB in 11 cosolvency systems are correlated with the proposed models and their accuracy is evaluated by calculating the overall mean relative deviation (MRD%) for back-calculated and cross-validated data. These trained models present the essential information in different stages of drug discovery, development and industrial procedures and permit the scientist for the choice of the best solvent mixture for CXB. © 2019 Elsevier B.V.
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