#solo10 GreenChainReaction: A greenness calculator

Scraped/typed into Arcturus

Jean-Claude Bradley has made a useful contribution to the Green Chain Reaction (http://usefulchem.blogspot.com/2010/08/green-solvent-metric-on-solvent.html )… Even if you aren’t a chemist, you should be able to follow the logic

In the spirit of contributing to Peter Murray-Rust’s initiative to collect Green Chemistry information, Andrew Lang and I have added a green solvent metric for 28 of the 72 solvents we include in our Solvent Selector service. The scale represents the combined contributions for Safety, Health and Environment (SHE) as calculated by ETH Zurich.

For example consider the following Ugi reaction solvent selection. Using the default thresholds, 6 solvents are proposed and 5 have SHE values. Assuming there are no additional selection factors, a chemist might start with ethyl acetate with a SHE value of 2.9 rather than acetonitrile with a value of 4.6.

Individual values of Safety, Health and Environment for each solvent are available from the ETH tool. We are just including the sum of the three out of convenience.

Note that the license for using the data from this tool requires citing this reference:

Koller, G., U. Fischer, and K. Hungerbühler, (2000). Assessing Safety, Health and Environmental Impact during Early Process Development. Industrial & Engineering Chemistry Research 39: 960-972.

The method therefore appears to combine three measures into a single metric.

The basis of the method is not clear without reading the original paper (which I haven’t done). The tool itself seems to be an Excel Macro, and the reference explaining it (http://www.sust-chem.ethz.ch/research/process/ehs.html ) didn’t resolve for me YMMV. It’s not clear whether it’s an Open Source tool or not. The licence and docs require that you quote the paper and this is perfectly acceptable – you can reasonably require people to acknowledge your work under any CC-*-BY licence or equivalent.

Anyway it’s a good idea. I imagine that once calculated it should be possible to re-use the data values, so that we can label the SHE (safety, health, environment) for every reaction…

… now I just have to get the next bit of code to do this…