Take the 2-minute tour ×
Chemistry Stack Exchange is a question and answer site for scientists, academics, teachers and students. It's 100% free, no registration required.

If it is possible, how would you estimate a compound's water solubility from data like its partition coefficient, $ \log P $, its dissociation constant, $pK_a $, its molar mass, etc.?

share|improve this question
    
I think it can be done, but first you have to have model, so you can gather your data via vcclab.org/lab/alogps -> lots of compounds -> lots of descriptors (as you mentioned) -> output logS (solubility) -> heuristic(?) model (maybe ANN would be useful?) -> then input data -> output (predicted solubility) –  java_xof Jan 19 '13 at 22:41
    
Moreover similar things have been done at onschallenge.wikispaces.com/Predictive+Solubility –  java_xof Jan 19 '13 at 22:47

1 Answer 1

It could certainly be estimated from those properties, the structure, etc. A lot of companies have developed proprietary algorithms for things like that: solubility, diffusion coefficient, polarity.... (For example of a company, see "ChemAxon")

The water solubility for many chemicals is already known, though. Search for a chemical ChemSpider, and look under the "Properties" tag.

They've even got an API, in case you're interested in using water solubility in an app.

share|improve this answer

Your Answer

 
discard

By posting your answer, you agree to the privacy policy and terms of service.

Not the answer you're looking for? Browse other questions tagged or ask your own question.