Did you know that it's possible to make COSMO-RS calculations even for a solute of which the structure is unknown or too complex to be represented by a COSMO file? COSMOquick provides a functionality called "backfitting" where approximate, qualitative solubility measurements in reference solvents can be inputted, and a ".mcos" file that can be used like a COSMO file is obtained as a result. This file can then be used for solubility calculations. Thus, based on solubilities measured in a few reference solvents, COSMOquick can provide solubility predictions or ranking in a wide range of solvents, even for complex substances such as lignin or tar!

Did you ever try using this functionality?