Water solubility of chlorinated hydrocarbons

In the article Predicting Aqueous Solubility of Chlorinated Hydrocarbons by the MCI Approach (Int. J. Mol. Sci. 2006, 7, 47-58), molecular connectivity indices are used to predict aqueous solubilities for a set of compounds, and compared to the experimental values, along with the results of another method developed by Eduardo J. Delgado (Fluid. Phase. Equilibr. 2002, 199, 101-107). The set used contains a wide range of chlorinated hydrocarbons, such as small chloroalkanes, polychlorobenzenes or polychlorobiphenyls.

• While both methods lead to relatively satisfying results, they are of limited use, since they were designed only for chlorinated hydrocarbons. We used the COSMOtherm software to predict the aqueous solubilities for these same molecules. As a first step, we did so only for the molecules of the set that are listed in our BP-TZVP database. The structures of these molecules are determined using the highest level of quantum calculations, and this subset therefore yields the best results, which can be found here.
• We then predicted the solubilities for all the molecules in the set, this time using COSMOfrag to construct models of the molecules not found in the database. Those results can be found here.
• The last page compares the results obtained directly by COSMOtherm for the molecules that were present in our database, with those that had to be constructed with COSMOfrag. Click here.

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