New methods for the estimation of the octanol/water partition coefficient (Kow) and aqueous solubility (Ws) at ambient temperature are presented. The property values are estimated by using a three-level group-contribution estimation approach requiring only molecular structural information. The primary level uses contributions from simple first-order groups that allow for the description of a wide variety of organic compounds, whereas the higher levels (second- and third-order groups) involve polyfunctional and structural groups that provide more information about molecular fragments whose description through first-order groups is not possible. The group-contribution values were calculated by linear regression analysis using a data set of 9560 values for Kow and 2087 values for Ws. The data set included compounds ranging from C3 to C70, including large and heretocyclic compounds. Compared to other currently used group-contribution methods, the new methods make significant improvements in accuracy with logarithm-unit average absolute errors of 0.24 for Kow and 0.46 for Ws.
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Marrero et al. (2002) studied this question.
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