Development of Modeling Enhanced Work Streams to Optimize the Scale-up of Solvent Switches

Leveraging Modeling and Simulation to Enhance Process Optimization

Chemical processes frequently occur in solution, with a variety of materials serving as solvents. Over time, the release of volatile organic compounds (VOCs) into the environment has been a significant issue, prompting measures like the replacement of solvent-based paints with water-based formulas. Certain compounds, such as halogenated solvents, have faced restrictions due to their environmental impact.

However, it's important to recognize that the selection of a solvent can profoundly impact the reaction's progress, particularly in the critical stages of isolation and crystallization. As such, choosing the appropriate solvent is crucial for optimizing the process and achieving desired outcomes. By prioritizing solvent selection, researchers and practitioners can contribute to more sustainable and efficient chemical processes.

Balancing process requirements with environmental impact when selecting solvents can be a challenging task. A common workflow for many pharmaceutical companies is to leverage modeling to to predict the optimal choice of solvent and conditions without the need for hundreds of experiments. This simulation approach also facilitates swift and precise calculation of solvent loading and energy requirements during solvent swap distillation; removing unit operation bottlenecks and increasing process sustainability by reducing solvent loading.

Watch this webinar to begin leveraging modeling and simulation techniques, and enhance your process optimization efforts, resulting in improved efficiency with the least possible environmental impact. 


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About the Presenter

Roel Hoefnagels

Principal Scientist at Janssen, Pharmaceutical Companies of Johnson and Johnson

Roel Hoefnagels is passionate about bridging the gap between organic chemists and engineers by promoting mechanistic modeling and data-driven approaches. As a physical organic chemist, Roel Hoefnagels consistently strives to align a limited amount of data-rich experiments with the fundamental physico-chemical phenomena that underlie chemical processes. The adage's cross-functional nature will only be effective if there is mutual understanding and cross-knowledge of the neighboring science. To achieve well-balanced process optimizations, Roel Hoefnagels believes it is critical to establish an open-minded and learning team that includes individuals with diverse backgrounds and skill levels.