Tools

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 solvent health, safety, and environmental impact; cumulative energy demand; instrument energy usage; and method solvent waste to benchmark and compare one method to another.

The ACS GCIPR Reagent Guides helps you explore greener reagent choices for over 25 transformations.The Reagent Guides contain Venn diagrams to provide an easy comparison of the scalability, utility, and greenness of reagents for a given transformation. 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.

The Biocatalysis Guide is a simple double-sided, single-sheet guide to the most used enzyme classes amongst the ACS GCIPR member companies. It is easy to follow 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.

Solvents have a large impact on process mass intensity (PMI), therefore, careful selection is critical for good PMI. The GCIPR Solvent Selection Tool is an interactive tool that 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.

The Green Chemistry Innovation Scorecard (iGAL) 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. The iGAL includes a visual scorecard for impactful comparison.

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). This Solvent Selection Guide provides an overview of classical and less-classical (including bio-derived) solvents and their safety, health, and environmental scores. 

Go to the Solvent Selection Guide

All parts of pharmaceutical development can be made more sustainable. A great example of this is the ACS GCIPR’s Medicinal Chemistry Team’s approaches to greening medicinal chemistry. The team produced this quick guide covering purification, solvent selection, reagents, energy and resources.

Process mass intensity is Process Mass Intensity (PMI) is a metric proposed by the ACS GCIPR that can be used to benchmark the “greenness” of a process by focusing on the total mass of materials used to produce a given mass of product. The Roundtable did their first PMI bench marking exercise in 2008 and have used the insights to target areas where green chemistry can improve process inefficiency, cost, and environment, safety and health impact. 

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.

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.

The Process Mass Intensity (PMI) Prediction Calculator was created 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.

Biologics are a growing sector of the pharmaceutical industry, and their sustainable manufacture presents unique considerations. To address these needs, the ACS GCI Pharmaceutical Roundtable created a process mass intensity tool specifically for biologics that catalogs the amount of water, raw material, and consumable used per kg of biological 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.

The new Acid-Base Selection Tool developed by the ACS Green Chemistry Institute Pharmaceutical Roundtable aims to enable scientists across industry and academia to choose more sustainable acids and bases.The Acid-Base Tool contains over 200 acids and bases, which the user can filter by parameters including pKa (in water or acetonitrile), functional groups, melting point, and boiling point. Crucially, the tool also contains scoring for the acids and bases on environment, health, and safety (EHS) and Clean Chemistry aspects.