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J Chromatogr A. 2013 Aug 2;1301:10-8. doi: 10.1016/j.chroma.2013.05.029. Epub 2013 May 20.

Correlation and prediction of partition coefficient using nonrandom two-liquid segment activity coefficient model for solvent system selection in counter-current chromatography separation.

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College of Chemistry and Chemical Engineering, Central South University, Changsha 410083, China.


Selection of a suitable solvent system is the first and foremost step for a successful counter-current chromatography (CCC) separation. In this paper, a thermodynamic model, nonrandom two-liquid segment activity coefficient model (NRTL-SAC) which uses four types of conceptual segments to describe the effective surface interactions for each solvent and solute molecule, was employed to correlate and predict the partition coefficients (K) of a given compound in a specific solvent system. Then a suitable solvent system was selected according to the predicted partition coefficients. Three solvent system families, heptane/methanol/water, heptane/ethyl acetate/methanol/water (Arizona) and hexane/ethyl acetate/methanol/water, and several solutes were selected to investigate the effectiveness of the NRTL-SAC model for predicting the partition coefficients. Comparison between experimental results and predicted results showed that the NRTL-SAC model is of potential for estimating the K value of a given compound. Also a practical separation case on magnolol and honokiol suggests the NRTL-SAC model is effective, reliable and practical for the purpose of predicting partition coefficients and selecting a suitable solvent system for CCC separation.


Counter-current chromatography; NRTL-SAC model; Partition coefficient; Prediction; Solvent system selection

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