Calculation of drug-like molecules solubility using predictive activity coefficient models

• Type: Article in International Scientific Journal
• Date: 2012

Authors

Fátima L. Mota (Author) FEUP; António J. Queimada (Author) FEUP; Alfonsina E. Andreatta (Author) Other; Simão P. Pinho (Author) FEUP; Eugénia A. Macedo (Author) FEUP

Journal

Title: Fluid Phase Equilibria

Vol. 322

Pages: 48-55

ISSN: 0378-3812

Publisher: Elsevier

Indexing

ISI Web of Knowledge - 10 Citations

ISI Web of Science

Scopus - 13 Citations

Scientific classification

FOS: Engineering and technology

CORDIS: Technological sciences

Associated Projects

LA 20 - Projeto Estratégico-LA 20 - 2011-2012

Other information

Authenticus ID: P-002-9YS

DOI: 10.1016/j.fluid.2012.02.003

Abstract (EN): The A-UNIFAC, UNIFAC, and NRTL-SAC models are used to predict solubility in pure solvents of a set of drug-like molecules. To apply A-UNIFAC, a new set of residual interaction parameters between the -ACOH group and six other groups had to be estimated. The solute model parameters of NRTL-SAC were also estimated for this set of molecules. NRTL-SAC showed better performance at 298.15 K. with an average absolute deviation of 37.6%. Solubility dependence with temperature was also studied: all models presented average deviations around 40%. In general, there is an improvement given by the A-UNIFAC over the UNIFAC in aqueous systems, proving the importance of taking association into account. The reference solvent approach was also applied improving the results. Solubility in pure solvents can now be predicted with an average deviation around 35.2%. This approach reduces differences previously found between the three models, being a powerful methodology.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 8