Automating and improving GHG emissions calculation in pharma / fine chemicals synthesis R&D: GreenSpeed as a digital tool to navigate complex value chains

Abstract

As the pharmaceutical and fine chemicals industries strive to meet climate goals, optimizing the environmental impact of chemical synthesis during the research and development (R&D) phase becomes crucial. This paper introduces GreenSpeed, a digital tool developed by Merck KGaA that automates the assessment of greenhouse gas (GHG) emissions and resource consumption metrics, such as Product Carbon Footprint (PCF) and Process Mass Intensity (PMI). By integrating with Electronic Laboratory Notebooks (ELNs), GreenSpeed enhances data accuracy and accessibility, empowering researchers to make informed decisions that promote sustainability. The tool features functionalities for direct route comparisons, scenario modeling, and recycling assessments, enabling a comprehensive evaluation of environmental impacts across complex value chains. This approach addresses the intricacies of pharmaceutical manufacturing, where multiple synthesis pathways can lead to varying environmental footprints. Through a detailed case study focused on an API precursor synthesis as well as the various chemical building blocks (precursors), this work demonstrates GreenSpeed's capability to improve accuracy in PCF calculations and identify potentials for GHG emissions reduction while considering the complexities of pharma and fine chemical supply chains. This highlights the necessity of digital solutions in advancing sustainability initiatives within the pharmaceutical sector. Guidance on how to create datasets for PCF calculations with good quality and how to close data-gaps is presented as well.