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.
Solvent Selection Tool – Public
Chem21 Solvent Guide
Archived 2011 ACS GCIPR Solvent Guide
Toward a More Holistic Framework for Solvent Selection
Diorazio, L. J.; Hose, D. R. J.; Adlington, N. K., Org. Process Res. Dev. 2016, 20, 760-773
Charlotte Dalton (CatSci), Roel Hoefnagels (Janssen), Alain Collas (Janssen), Winston Nilumol (Genentech), Steve Fussell (Pfizer)
To deliver material selection tools supporting application of green principles in process development.
Inclusion of CHEM21 SHE data (2019)
Include existing ratings from CHEM21 into the database. Approximately 200 outstanding solvents will be assessed using CHEM21 methodology to harmonize with the guide. A new release of the tool will be issued in Q2/3 including this update.
Inclusion of LCA rating (2019)
An LCA rating will be assigned to each solvent allowing this to be considered as part of the selection process. It is not clear at present whether specific data (e.g. EcoInvent c2) or a simpler scale of sole sort will be provided. Janssen has donated a company list describing >50 solvents. A new release of the tool will be issued in Q4/Q1 2020 including this update.
Acid-base tool (2019-)
A user requirements evaluation activity for an acid-base tool will be conducted. This will commence when data collection for the LCA exercise above is largely complete. There is a working intention to follow a similar model to the methodology of the solvent selection tool.
Updated: September 2021
- Building off an initial dataset provided by AZ
- 248 acids and bases have been annotated with pKa (in water and MeCN), melting point, boiling point, whether they are GRAS, their chemical composition, if there are any disposal issues and miscellaneous comments.
- CHEM 21 scoring mechanism was originally designed for rating solvents.
- It was trialled (alongside the GSK scoring criteria) for 11 acids and bases and found to be not fit for purpose (too much reliance on criteria such as flash point or conductivity that are not appropriate for scoring of acids or bases).
- The task of scoring of the top 101 acids and bases with the GSK acid base guide “greenness score” (approach published here: Green Chem., 2015,17, 945-949 (c4gc01481b 945..949 ++ (rsc.org))) has now been completed
- Feedback has been obtained from member companies
- Further to feedback
- Some bugs are being fixed
- Additional features are being added
- Release full version more widely
- Score “Greenness” and add in remaining 147 acids and bases for updated improved version to come (ideally by end of year)