Abstract
Abstract We present a systematic computer-aided methodology for the integrated design of solvent blends used in the purification (i.e., crystallisation and isolation) of pharmaceutical compounds. In particular, we investigate the design of optimal solvent mixtures for combined cooling and antisolvent crystallisation, taking into account interlinked design decisions across both crystallisation and isolation (washing) stages. Within the proposed approach, the optimal solvents, antisolvents, the best mixture composition and the optimal process temperatures are determined simultaneously. Furthermore, comprehensive design specifications for both crystallisation and isolation units, such as the miscibility of crystallisation and wash solvents, their environmental impact, and health and safety metrics, are investigated. The design method is applied to identifying potential high-performance solvent blends for the purification of mefenamic acid, while removing an impurity, chlorobenzoic acid, from the system.
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