Selection of Biphasic Liquid Systems in Liquid‐Liquid Chromatography Using Predictive Thermodynamic Models

Abstract

The possibility of using thermodynamic models for screening biphasic liquid systems, including systems for which liquid‐liquid equilibrium data are not available, is demonstrated. The liquid‐liquid equilibrium in different biphasic systems and the partition coefficients of solutes in these systems are predicted with UNIFAC and COSMO‐RS. The predictions are based only on the molecular structure of the solutes and solvents. The advantages and limitations of the two models are explored using fourteen solutes and five biphasic solvent systems. The overall results show that the theoretically selected systems closely match the systems chosen by experimental screening. The experimental work needed for selecting a suitable biphasic system for a given separation problem can be drastically reduced with the help of predictive thermodynamic models.

Polyphenolic Compounds Extracted and Purified from Buddleja Globosa Hope (Buddlejaceae) Leaves Using Natural Deep Eutectic Solvents and Centrifugal Partition Chromatography

“…That means that 173 mL correspond to stationary phase and 38 mL to mobile phase. Therefore, both compounds are highly diluted after a pulse injection, which allows us to state that the calculated KD´s are closer to the real values [ 41 , 42 ]. After several CPC runs, the HPLC analysis of the core cuts from the center of the peaks allow to confirm the presence of verbascoside and forsythoside B in high purity ( Figure 5 B).…”

Isolation of sesquiterpenoids from Matricaria chamomilla by means of solvent assisted flavor evaporation and centrifugal partition chromatography

“…In this work, the software COSMOconfX (Version 4.0, COSMOlogic, Leverkusen, Germany) and COSMOthermX (Version: C30 Release 16.01., COSMOlogic, Leverkusen, Germany) was used. The approach used for the screening and selection of biphasic solvent systems for CCC/CPC separations is described in detail in the literature [21][22][23].…”

Recent progress in separation prediction of counter‐current chromatography

“…The main advantages of COSMO‐RS were its independence of experimental data and capable of distinguish spatial isomers [49–51]. Literature comparing the capabilities for predicting between COSMO‐RS and UNIFAC showed that UNIFAC was more accurate for predicting liquid‐liquid equilibrium data, while COSMO‐RS was superior to more complicated compounds such as isomers and natural products [52] (Table 1).…”