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, 199–203 (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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    $\begingroup$ Welcome to Chemistry.SE. Please provide some examples, to show what effort has been put in the query by you. $\endgroup$ – Aditya Sriram Jan 29 '13 at 16:55
  • $\begingroup$ pubs.acs.org/doi/abs/10.1021/ci800058v Would be a good start for reading, but its paywalled. $\endgroup$ – Nick Jan 30 '13 at 10:22
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    $\begingroup$ 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) $\endgroup$ – ManishEarth Jan 31 '13 at 4:39
  • $\begingroup$ 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. $\endgroup$ – ManishEarth Feb 27 '13 at 12:18
  • $\begingroup$ sorry again, you can close or delete this and let open this one; chemistry.stackexchange.com/questions/4251/… $\endgroup$ – Open the way Feb 27 '13 at 12:40

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