Monday, August 16, 2010

Green Solvent Metric on Solvent Predictor

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. Hungerb├╝hler, (2000). Assessing Safety, Health and Environmental Impact during Early Process Development. Industrial & Engineering Chemistry Research 39: 960-972.

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At 2:27 PM, Blogger Geoff said...

This is all really cool. I'm testing out some virtual screening techniques for organic solar cells, and solubility and "green solvent" methods would be really helpful.

Sadly, no funding yet, but I will definitely keep this in mind -- and hopefully I can send some support for the tool in the future.


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