A digital tool for liquid–liquid extraction process design†

Aqueous liquid–liquid extractions are crucial for purifying compounds and removing impurities in the pharmaceutical industry. However, the extensive solvent space involved in such operations highlights the need for an informed approach in solvent selection. We present a digital tool designed to leverage data-driven experimentation to enhance process efficiency and sustainability, aligning with industry trends towards digitalisation. It allows users to input various parameters, retrieve relevant data, and visualise extraction efficiencies, thereby improving process understanding and reducing process development lead times. By providing interactive visualisations and facilitating rapid hypothesis generation, the tool supports informed decision-making and streamlines workflows. The tool's application is demonstrated through representative complex scenarios involving the separation of multiple compounds present in a mixture at the end of a Buchwald coupling reaction. Overall, this digital tool offers a new practical and data-led approach to chemical process design, with the potential to promote experimental efficiency during development and to improve the environmental sustainability of commercial processes.