PMI Prediction Calculator- A web based tool to predict waste formed during synthesis

Published on February 6, 2019 by Dr. A. K. Sabharwal Founder Director at Pharmaffiliates

WASTE is the term which is most talked after among scientists, researchers, environmentalists in today’s scientific parlance. Be it industrial waste, atomic waste, nuclear waste, environmental pollution or contaminated material, scientists all over the world are trying to manage the disposal and reduction of these wastes so as to protect the environment and mankind as a whole.

Pharmaceutical companies produce their own waste, sometimes in the form of solvents and unwanted byproducts, as they synthesize drug molecules and drug products.

To help pharma chemists find less wasteful routes to their products, members of the American Chemical Society’s Green Chemistry Institute have developed a web-based tool to predict the efficiencies of synthesis.

The app is named as ‘PMI prediction calculator’ and can be accessed by opening the following link:

https://acsgcipr-predictpmi.shinyapps.io/pmi_calculator

The researchers from 10 major pharma companies come together and collected data from those companies’ processes and the literature to build a database of about 2,000 reactions commonly used to make drugs.

They used a metric called process mass intensity (PMI)—the ratio of the mass of materials used in a reaction to the mass of the products—as a measure of the efficiency of each reaction.

When a user inputs the proposed synthetic route, the app calculates the estimated PMI of each step and the overall process, including uncertainties for the values.

This tool can also be used to standardize the outcome performance of an already developed process. It is expected that the use of this app will bring greater awareness of sustainability during the developmental phase of the synthesis route design and will contribute to a reduced environmental impact of pharmaceutical waste production.