ACS GCI Pharmaceutical Roundtable—Catalyzing green chemistry & engineering in the global pharmaceutical industry.

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Tools for Green 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. Teams form around the development and continued enhancement of a tool, or at times, topical teams will develop a tool (e.g., the Analytical Team is currently developing a tool).

 

Analytical Method Greenness Score (AMGS) Calculator

Over the last decade, improvements in high pressure liquid chromatography (from HPLC to UHPLC) and supercritical fluid chromatography (from SFC to UHP-SFC) have led to faster and more efficient separations. However, many of these improvements have yet to be implemented. In order to encourage analysts to develop greener methods, the AMGS calculator provides a straightforward metric to enable the comparison of separation methods used in drug development. The AMGS metric includes the solvent health, safety and environmental impact, cumulative energy demand, instrument energy usage, and method solvent waste to benchmark and compare one method to another.

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PMI Prediction Tool

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 tool can be used to predict PMI prior to any laboratory evaluation of the route; i.e., as an in-silico modeling effort, or at any other stage of a molecule’s development to assess and compare potential route changes.

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PMI-LCA Tool

The Process Mass Intensity (PMI) metric was developed as a way to benchmark and quantify improvements towards greener manufacturing processes. The original 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. A subsequent Convergent PMI Calculator was developed to accommodate convergent synthesis. Both of these versions are publicly accessible. The team is currently working on a PMI tool that includes Life Cycle Assessment (LCA). This version is available to Roundtable members only while it is being developed.

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BioPharma PMI tool

The Biopharma Process Mass Intensity (PMI) metric provides a standard method for collecting mass data on the amount of water, raw material, and consumables used to produce 1 kg of biologic drug substance (API). This metric uses common parameters to define biologics manufacturing which allows for industry-wide bench-marking, increased transparency during process development, and a method to objectively compare processes.

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Reagent Guides

Reagents are used to effect chemical transformations of all kinds, but generally, there are a limited number of transformations (e.g., oxidations, reductions, eliminations, etc.) that are routinely used by process chemists in developing a synthetic process. However, there are a variety of reagents for any given transformation, and not all reagents have equivalent performance when assessed across a range of green chemistry and engineering metrics. The reagent guides were developed initially within Pfizer to influence medicinal and process chemists to use greener reagents. Based on their success, additional guides were developed by member companies and shared across RT member companies. The reagent guides use Venn diagrams to provide an easy comparison of the scalability, utility, and greenness of reagents. Each reagent is extensively evaluated, examples of use are provided, and a broader greenness assessment with up-to-date references for each reagent is provided. These guides will improve your understanding of greener approaches to chemical transformations and also represent a great resource for educators.

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Solvent Tool and Guides

The Roundtable has developed and endorsed a number of solvent guides over the years to address the important issue of solvents which account for more than 80% of materials used to manufacture bulk pharmaceutical ingredients. The current guide recommended by the Roundtable is the Chem21 Solvent Selection Guide which will provide an assessment of a solvent. In addition, AstraZeneca developed an interactive Solvent Selection Tool in Spotfire allowing process needs and environmental perspectives to be evaluated in a single exercise. This was donated to the Roundtable, the original version of this tool is available if your company has a Spotfire subscription. ACS has recreated this tool for public web access using Tableau public server without license requirements at the link below.

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Green Chemistry Innovation Scorecard Calculator (iGAL)

This tool is a slightly different approach to accounting for PMI by focusing on waste. Frank Roschangar, Boehringer-Ingelheim, led a joint effort by the IQ Consortium, ACS GCIPR, and academic leaders, to develop the iGAL calculator to illustrate 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.

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MedChem Tips and Tricks

RT member companies invest heavily in the discovery of new active pharmaceutical ingredients. Key to the success of these efforts are synthetic organic chemists who rapidly develop large libraries of synthetic analogues that are screened for potential activity against a particular disease target. There is an emphasis on the rapid identification of synthetic routes that lead to the isolation of sufficient active ingredient to perform early discovery studies. This emphasis on speed usually results in highly inefficient reaction schemes, isolations and work-ups. The Medicinal Chemistry sub-Team is organized for best practice sharing and have identified a variety of useful practices to green medicinal chemistry.

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Biocatalysis Guide

The Biocatalysis Guide is a simple double-sided, single-sheet guide to the currently most used enzyme classes amongst the ACS GCI member companies. It has been produced to be an easy to follow guide for chemists who have not had significant exposure to biocatalysis, showing generic transformations that are available so these can be factored into retrosynthetic analysis. In order to keep the sheet easy to read it is not an exhaustive guide to every transformation and it does not carry literature references. The guide can be downloaded and printed for personal use or display in laboratories.

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Acid-Base Tool

This is a new tool under development.

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