Tools for Innovation in Chemistry
The ACS GCI Pharmaceutical Roundtable is dedicated to developing high quality tools and metrics that promote green chemistry and engineering in the industry and minimize duplication of effort. Tools are vetted by Roundtable members prior to their release to the public.
Learn how to approach greener reaction conditions for a variety of chemical transformations. The reagent guides use Venn diagrams to provide an easy comparison of the scalability, utility, and greenness of reagents. These guides will improve your understanding of greener approaches to chemical transformations and provides relevant examples with up-to-date references.
Solvent Selection Tool
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. The tool enables you to download solvent property information such as physical properties, environmental, safety, and health data, etc. Originally developed by AstraZeneca, this tool was recreated for public access by the ACS GCI Pharmaceutical Roundtable.
Solvent Selection Guide
Choosing the right solvent is crucial to ensuring a more favorable sustainability profile of a batch chemical manufacturing process common to the pharmaceutical industry. In the pharmaceutical industry, more than 80% of materials used to manufacture bulk active pharmaceutical ingredients are solvents (including water). There are a number of solvent guides in use, including the Roundtables simple 2011 guide. However, the most current guide, recommended by the ACS GCI Pharmaceutical Roundtable, is the Chem21 Solvent Selection Guide.
View the Roundtable’s 2011 guide (archived)
Process Mass Intensity Calculator
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 Calculator enables you to quickly determine the PMI value by accounting for the raw material inputs on the basis of the bulk API output.
The original PMI calculator was enhanced to accommodate convergent synthesis in this second ACS GCI Pharmaceutical Roundtable PMI calculator. The Convergent PMI Calculator uses the same calculations, but allows multiple branches for single step or convergent synthesis.
MedChem Tips and Tricks
All parts of pharmaceutical development can be greened. A great example of this is the ACS GCI Pharmaceutical RoundTable Medicinal Chemistry Team’s approaches to greening medicinal chemistry. The ACS GCI PRT Medicinal Chemistry Team produced this quick guide covering purification, solvent selection, reagents, energy and resources.
Green Chemistry Innovation Scorecard Calculator – NEW!
This tool is a slightly different approach to accounting for PMI by focusing on waste. A joint effort by the IQ Consortium, ACS GCI Pharmaceutical Roundtable, and academic leaders, this Green Chemistry Innovation Scorecard web calculator illustrates how green chemistry and engineering innovation can reduce waste mass during bulk active pharmaceutical manufacture. The calculator uses a statistical analysis of 64 bulk active pharmaceutical manufacturing processes encompassing 703 steps across 12 companies to provide a relative process greenness score. This score may then be used as a means of making meaningful comparisons between different processes and their associated waste reductions.