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I would like to know What is the best method for predicting the water solubility (and in other solvents) of a compound given its molecular structure at different pHs. What I know now is based on the seminal paper from Eisenberg et al.;

Eisenberg, D. & McLachlan, A. D. Solvation energy in protein folding and binding. Nature 319, 199ā€“203 (1986).

where partition coefficient can be estimated depending on each atom type and its exposed surface to the solvent (SASA). This seems to work well for many substances, but I have the problem that I need to know the solubility dependence of some substances against pH, and I the only thing I found now as Chemaxon tools, but their results are not very accurate. It seems that the best option might be quantum mechanical calculations and tools such as COSMO-RS. At the moment we can not pay its license.

So in summary, I wonder what approaches do you suggest for calculating solubility of small chemical compounds depending on pH. Any method/software/server would be fine for us.

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Welcome to Chemistry.SE. Please provide some examples, to show what effort has been put in the query by you. –  Aditya Sriram Jan 29 '13 at 16:55
pubs.acs.org/doi/abs/10.1021/ci800058v Would be a good start for reading, but its paywalled. –  Nick Jan 30 '13 at 10:22
I'll reopen this once you add some examples and shown us some of your own thought process on the matter (see the faq and How to Ask) –  ManishEarth Jan 31 '13 at 4:39
Ok, I have updated information, I hope it is useful now. –  flow Feb 25 '13 at 16:40
I'm reopening this for now. It's borderline "not constructive", however, since it asks for "the best" method (and is effectively a software recommendation). Please add your additional improvements from your other questions here as well. –  ManishEarth Feb 27 '13 at 12:18

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