Abstract
The pharmaceutical industry has shown a strong interest in flow synthesis and continuous production. In general, solvent selection is performed based on solubility and reactivity/selectivity, but in heterogeneous reactions, solvent properties related to mass transfer can affect the reaction performance. This work presents a model-based analysis of the impact of solvent selection in batch and flow syntheses for heterogeneous hydrogenation, e.g., for doripenem, a commercialized antibiotic. Simulations of reaction conversions under different conditions were conducted. First, a sensitivity analysis was performed, where the effects of individual solvent properties (viscosity, density, Henry’s law constant, and concentration) were examined, followed by solvent selection from six existing candidates. The sensitivity analysis results showed that the individual properties had different impacts on reactions in batch and flow syntheses, and thus the optimal solvent choice varied in each case. The results can be useful for solvent design, such as computer-aided molecular design. A guideline for solvent selection was proposed to assist in reducing dedicated experimental burden and allowing for more deliberate and selective solvent selection.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
