Abstract
Solubility parameters are widely used in the polymer industry and are often applied in the high pressure field as well as they give the possibility of combining the effects of all operational parameters on solubility in a single term. We demonstrate a statistical methodology to apply solubility parameters in constructing a model to describe antisolvent fractionation based chiral resolution, which is a complex process including a chemical equilibrium, precipitation and extraction as well. The solubility parameter used in this article, is the Hansen parameter. The evaluation of experimental results of resolution and crystallization of ibuprofen with (R)-phenylethylamine based on diastereomeric salt formation by gas antisolvent fractionation method was carried out. Two sets of experiments were performed, one with methanol as organic solvent in an undesigned experiment and one with ethanol in a designed experiment. The utilization of D-optimal design in order to decrease the necessary number of experiments and to overcome the problem of constrained design space was demonstrated. Linear models including dependence of pressure, temperature and the solubility parameter were appropriate to describe the selectivity of the GASF optical resolution method in both sets of experiments.
Highlights
Gas antisolvent precipitation (GAS) is one of the most promising innovative applications of supercritical fluids of the last decades
Increasing the amount of the organic solvent, which results in an increasing solubility of all components of interest, was limited as well since no fractionation could be possible without a diastereomeric salt precipitation
Evaluation and model building utilizing statistical methods were interpreted in the paper for gas antisolvent fractionation (GASF) experiments with methanol and ethanol as organic-solvents
Summary
Gas antisolvent precipitation (GAS) is one of the most promising innovative applications of supercritical fluids of the last decades. Applications of and parameter effects on antisolvent precipitations were extensively reviewed [2,3,4]. While for typical GAS applications the goal is to completely precipitate the solute in a desired size, crystallization habit and morphology, gas antisolvent fractionation (GASF) is a combination of the precipitation and an extraction step [5, 6]. The most important ones are the pressure, the temperature, the concentration of the solutes, the solvent and the CO2. Our goal was to find a better way to optimize the optical resolutions with GASF than evaluating the effect of all these parameters individually
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