Research Tools

The innovative green chemistry tools on this page have been developed by the ACS GCI Pharmaceutical Roundtable and made available to the greater community. These tools are the unique output of the Roundtable’s collaboration among member companies and represent hundreds of hours of work.

Reagent Guides

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. 

View Reagent Guides

Solvent Selection Tool - NEW!

This interactive tool allows you to select solvents based upon the Principal Component Analysis (PCA) of the solvent's physical properties. Solvents which are close to each other in the map have similar physical and chemical properties, whereas distant solvents are significantly different. In addition to the PCA scores, physical properties, functional groups and environmental data are included. This tool was originally developed by AstraZeneca on a proprietary technology, and later was donated to the ACS GCI Pharmaceutical Roundtable. The Roundtable has made this public version available to aid a wider audience in the rational selection of solvents.

Access the Solvent Selection Tool

Solvent Selection Guide

Industry views solvent selection as a key component in the overall sustainability profile of a manufacturing process. In the pharmaceutical industry, around 50% of materials used to manufacture bulk active pharmaceutical ingredients are solvents. For this reason, the Pharmaceutical Roundtable suggests use of the Chem21 solvent selection guide which was developed to rate solvents based on health, safety, and environmental criteria.

View the Chem21 Solvent Selection Guide
View the Roundtable's 2011 guide (archived)

PMI Prediction Calculator - NEW!

The ultimate efficiency of a molecule’s synthesis is a combination of the strategy to assemble the molecule (route of synthesis) and the subsequent effort to design an efficient process. The Process Mass Intensity (PMI) Prediction Calculator helps define probable efficiencies of proposed synthetic routes by using PMI historical data and predictive analytics. The tool can be used to both predict PMI prior to their evaluation in the laboratory or to benchmark the outcome performance of an already developed process.

View PMI Prediction Calculator
Read Paper on the PMI Prediction Calculator

Process Mass Intensity Calculator

Decreasing the overall quantity of materials used to create a product is a significant challenge for companies that green chemistry can address. In addition to environmental benefits, decreasing materials used saves companies money. The Process Mass Intensity (PMI) metric was developed as a way to benchmark and quantify improvements towards a greener manufacturing process. The PMI Calculator enables you to quickly determine the PMI value by accounting for the raw material inputs and bulk API outputs of a process.

Download the Process Mass Intensity Calculation Tool
View the Presentation: Pharma and Suppliers: Collaborating on Green Chemistry; Launch of PMI Tool.

Convergent Process Mass Intensity Calculator

In order to enhance the PMI calculator to accommodate convergent synthesis, the ACS GCI Pharmaceutical Roundtable has released this 2.0 version. The Convergent PMI Calculator uses the same calculations, but allows multiple branches for single step or convergent synthesis. Instructions are included.

Download the Convergent Process Mass Intensity Calculator
View the Presentation: ACS GCI Pharmaceutical Roundtable's Convergent PMI Calculator

MedChem Tips and Tricks

In order to address approaches to greening medicinal chemistry the ACS GCI Pharmaceutical Roundtable’s Medicinal Chemistry team produced this quick guide covering purification, solvents, reagents, energy and resources. 

View MedChem Tips and Tricks

Green Chemistry Innovation Scorecard Calculator - NEW!

A joint effort by the IQ Consortium, ACS GCI Pharmaceutical Roundtable and academic leaders, this Green Chemistry Innovation Scorecard web calculator illustrates the impact of innovation on waste reduction during drug manufacture. The tool is backed by the statistical analysis of 64 drug manufacturing processes encompassing 703 steps across 12 companies. The tool captures the impact of green process inventiveness and improvements, making it a useful innovation-driven green metric. 

View Scorecard Calculator

ACS GCI's Green Chemistry and Engineering Conference

The 28th Annual Green Chemistry & Engineering Conference will be held June 2-5, 2024 in Atlanta, Georgia, with the theme AI-Generated Green Chemistry.