Prediction of pharmaceuticals solubility via NRTL-SAC and COSMO

Hsien Hsin Tung, Jose Tabora, Narayan Variankaval, Daniel Bakken, Chau Chyun Chen

Research output: Contribution to journalArticlepeer-review

Abstract

Solid phase solubility is a fundamental parameter in the design of crystallization processes. The development and optimization of crystallization processes requires screening of numerous solvent systems for which the solubility of the compound of interest has to be measured as a function of temperature and solvent composition. Tools that quickly estimate the solubility in different solvents can be very useful in the initial phases of the solvent system selection process. In this work, we report our experience applying two thermodynamic models in the solubility estimation of pharmaceutical compounds: the NRTL-SAC method which provides a correlative and predictive model from a priori solubility measurements, and the COSMO method which predicts solubility from ab initio calculations. These theoretical methods, coupled with rapid experimental measurement for verification, provide a powerful solubility screening protocol for the development of crystallization process.

Original languageEnglish
Article numberA-47
Pages (from-to)271-276
Number of pages6
JournalVDI Berichte
Issue number1901 I
StatePublished - 2005

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