TY - JOUR
T1 - Correlation and prediction of drug molecule solubility with the NRTL-SAC model
AU - Chen, Chau Chyun
AU - Crafts, Peter A.
PY - 2006
Y1 - 2006
N2 - 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.
AB - 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.
KW - Nonrandom Two-Liquid theory
KW - Solubility
KW - activity coefficient
KW - crystallization
UR - http://www.scopus.com/inward/record.url?scp=77956756768&partnerID=8YFLogxK
U2 - 10.1016/S1570-7946(06)80153-7
DO - 10.1016/S1570-7946(06)80153-7
M3 - Article
AN - SCOPUS:77956756768
VL - 21
SP - 859
EP - 864
JO - Computer Aided Chemical Engineering
JF - Computer Aided Chemical Engineering
SN - 1570-7946
IS - C
ER -