Correlation and prediction of drug molecule solubility with the NRTL-SAC model

Chau Chyun Chen, Peter A. Crafts

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

The recently proposed Nonrandom Two-Liquid Segment Activity Coefficient model (NRTL-SAC) of Chen and Song (2004) provides a simple and thermodynamically consistent framework to correlate and predict drug solubility in pure solvents and mixed solvents, based on a small initial set of measured solubility data. Used within a process simulator, or through an Excel spreadsheet, the model forms the scientific foundation of an effective solubility modeling tool in support of early stage crystallization process development. The methodology is also applicable to other unit operations where phase equilibrium calculations factor prominently in process design and development.

Original languageEnglish
Pages (from-to)859-864
Number of pages6
JournalComputer Aided Chemical Engineering
Volume21
Issue numberC
DOIs
StatePublished - 2006

Keywords

  • Nonrandom Two-Liquid theory
  • Solubility
  • activity coefficient
  • crystallization

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