Correlation of the aqueous solubility of hydrocarbons and halogenated hydrocarbons with molecular structure

The aqueous solubilities of a set of 109 hydrocarbons and 132 halogenated hydrocarbons (total 241) are correlated by a three term equation using descriptors calculated solely from molecular structure, with a correlation coefficient (R) of 0.979 and a standard error (s) of 0.386 log units. This equation allows the estimation of aqueous solubilities of hydrocarbons and halogenated hydrocarbons (including polychlorinated biphenyls). The key descriptor is the molecular volume, modified by topological and electrostatic terms. The use of descriptors calculated only from molecular structure eliminates the need for experimental determination of properties for use in the correlation and allows for the estimation of aqueous solubility for molecules not yet synthesized or isolated.