Tools & Metrics

The toolkit “Innovative Approaches for the Sound Management of Chemicals and Chemical Waste” (IAMC), developed in a framework of the UNIDO project*, aims to facilitate the implementation of innovations in the production and application of chemicals in order to reduce the consumption of chemicals, energy and water while improving the sound management of chemicals and reducing risks related to chemical accidents.  

Produced by the medicinal chemistry focus team of the ACS GCI Pharmaceutical Roundtable, this quick tips guide covers purification, solvent selection, reagents, energy, and resources to make medicinal chemistry more sustainable.

Decreasing the overall quantity of materials used to manufacture a final product is a significant challenge for pharmaceutical companies. Because of the large amount of solvent used in typical manufacturing processes, decreasing materials used saves companies money (less purchased and less energy used in workup and isolation). The Process Mass Intensity (PMI) metric was developed as a way to benchmark and quantify improvements towards greener manufacturing processes.

The PMI-LCA Tool is a high-level estimator of Process Mass Intensity (PMI) and environmental life cycle information that can be customized to fit a wide variety of linear and convergent processes for synthesis of small molecule active pharmaceutical ingredients (APIs). An ecoinvent dataset is utilized as the source of the life cycle impact assessment (LCIA) data.

PMI-LCA Tool Quick-Start Guide

The Process Mass Intensity (PMI) Prediction Calculator was created by the ACS GCI Pharmaceutical Roundtable member companies, with leadership from Bristol-Myers Squibb, to predict a range of probable process efficiencies of proposed synthetic routes at various phases of drug development. The tool uses historical PMI data from multiple pharmaceutical companies and predictive analytics (Monte Carlo simulations) to estimate the probable PMI ranges.

The reagent guides purpose is to encourage chemists to choose a ‘greener’ choice of reaction conditions. The guides aim to achieve this by providing transparency through the use of Venn diagrams in addition to improving understanding by discussion and up to date references.

In line with the green chemistry roundtables core values, these guides aim to assist chemists in making informed decisions when picking the most sustainable reagent for any transformation at hand.

The game was designed to introduce students to safer chemical design concepts that are focused on the manipulation of molecule parameters in order to minimize the undesired biological and environmental interactions of a hypothetical commercial chemical. The game scenarios model the decision making process used by professionals to design a new chemical. Critically, the computer game simulates the real-world constraints that may affect chemical product development as the student designs a novel product.

Given the importance of solvents to process mass intensity, solvent selection has been an area of intense interest to ACS GCI Pharmaceutical Roundtable member companies. While there are a variety of solvent selection tools available, this is the first tool that has been developed by practicing pharmaceutical process development experts. This interactive tool enables you to select solvents based upon a variety of key solvent properties. Solvents which are close to each other in the principal components (PCA) map have similar properties, whereas distant solvents are significantly different.