In-Silico Solvent Selection for Efficient Development of Green Crystallization Processes
Batch crystallization is one of the most widely used methods for purification and form giving in the specialty chemical and pharmaceutical industry. The optimization of the crystallization step by incorporating green solvents into it is an essential milestone towards developing chemistry for a sustainable future. In the present work we aim at the replacement of an existing solvent mixture in a cooling crystallization process for a new specialty chemical molecule due to yield, safety, stability and solvent recovery issues. The screening procedure for finding new green solvent systems is based on a combined computational and experimental approach. A plethora of solubility curves were calculated with the COSMO-RS method, followed by a screening procedure with Matlab and subsequent experimental validation of selected solubility data. The final optimization of the crystallization process was done via statistical design of experiments (DoE).The entire procedure resulted in the successful replacement of a problematic solvent system and lead to a simplified crystallization process and improved product quality.
