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From the intro:
//With this web site you can:
* do simple green chemistry calculations such as atom economy, percent excess, and theoretical yield,
* better organize your "prelaboratory" work,
* generate Green Process Analysis Reports, and
* save your work or send the data and report to yourself or another person by email in a form that can be called up again at a later time.
The Green Chemistry Assistant is primarily geared toward students:
* General chemistry students can use this site to learn about basic green chemistry calculations such as atom economy, limiting reactant, theoretical yield, and percent yield.
* Organic chemistry students can use this site to prepare "prelab" reports that summarize the number of moles and mass of reactants and products.
* Advanced chemistry students will find this site helpful for obtaining CAS registry numbers as well as physical and safety information relating to over 68,000 compounds.//
//While designed primarily for students, we hope that this web application will be an important contribution to the Green Chemistry as well as the synthesis and pharmaceutical community. //
Bob also writes:
What we do with the Green Chemistry Assistant these days is to generate a preliminary "best case" process mass efficiency [PME]. (http://fusion.stolaf.edu/gca/ — definitions) That is, if you assume 100% yield, just divide the product mass by the total mass of everything, including all solvents used — including work-up.
Not everyone agrees that water should be in there. For us (at St. Olaf) it is common to send all solvent waste, including aqueous layers, off as hazardous waste.
That, of course, does not account for toxicity. I think if you wanted to take that into account, it would have to be two measures — PME and TI (Toxicity Index?) .//
More from Bob:
// If you go with a measure such as PME (which I think you should) then the tricky part is to estimate the amount of resources used in work-up. These are rarely mentioned in actual literature accounts. For example, How much silica gel was used in chromatography? How much solvent was used for the extractions? How much drying agent? This all adds up, and they actually contribute hugely to the overall PME.
Oh, by the way, did you happen to click on the funny icons at the top left and right on that GCA page? http://www.stolaf.edu/depts/chemistry/gca/chart.htm//
PMR - the fnnny icons point to a fantastic interactive chart. We should have this in every lab.