Tools & Metrics

An Electronic Laboratory Notebook (ELN) combining features, including data archival, collaboration tools, and green and sustainability metrics for organic chemistry. AI4Green is a web-based application, available as open-source code and free to use. It offers the core functionality of an ELN, namely, the ability to store reactions securely and share them among different members of a research team.

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. To encourage analysts to develop greener methods, the Analytical Method Greeness Score (AMGS) calculator provides a straightforward metric to enable the comparison of separation methods used in drug development.

The Biocatalysis Guide is a simple double-sided, single-sheet guide to the currently most used enzyme classes amongst the ACS GCI Pharmaceutical Roundtable 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 Chem21 Solvent Selection Guide was produced through an academic-industry consortium in 2016. The consortium surveyed existing solvent guides from various organizations and companies, seeking to elaborate a standard ranking methodology. The methodology is based on easily available physical properties and GHS statements, permitting anyone to establish safety, health, and environment criteria of any solvent, even if full data on the solvents are not yet available. The guide includes classical and less-classical (including bio-derived) solvents.

Process Mass Intensity is a common metric used in industry to measure the overall amount (or mass) of materials used to create a given amount (mass) of product. This calculator builds on the original Process Mass Intensity (PMI) calculator to accommodate convergent synthesis. Developed by the ACS Green Chemistry Institute Pharmaceutical Roundtable, the Convergent PMI Calculator uses the same calculations but allows multiple branches for single-step or convergent synthesis.

The DOZN™ tool is a quantitative, industry-first tool that uses the 12 principles of green chemistry for comparing the relative greenness of similar chemicals, synthetic routes, and chemical processes.  We distill these 12 Principles of Green Chemistry into three major categories: improving resource use, more efficient use of energy, and minimizing human and environmental hazards.

This tool is a slightly different approach to accounting for Process Mass Intensity (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.

Green Chemistry is a great framework to redesign chemicals and chemical processes. See the definition of one of it's pioneers: Paul Anastas.

The tool can be found here: https://greenchemistry-toolkit.org/

Over 50 years of successful applications of Hansen Solubility Parameters (HSP) are captured in one package. HSPiP is an eBook, Software, a collection of Datasets and Working Examples all in one package. There are now HSP and other data on 10,000 chemicals in the current edition. The software doesn’t just calculate and visualise HSP in 3D, it has a solvent optimizer (up to 8 solvents, plus graphing of solvent mixture changes depending on Relative Evaporation Rates, Activity Coefficients and temperature), a polymer calculator, a DIY HSP calculator, a powerful Diffusion modeller.