Prediction of Aqueous Solubility of Hydrocarbons Using A Quantitative Structure-Property Relationship

Based on the molecular structure and characteristics of molecular structure, a new topological method is developed and used to study the relationship between aqueous solubility and molecular structure, and develop a effective method for predicting the aqueous solubility from the information derived from the molecular structure. The colored graph represented by vertex matrix and distance matrix, which contains more information, is used to replace the hydrogen - suppressed graph which is used widely in literature. Using only one topological index, a accurate quantitative relation between aqueous solubility and molecular structure was developed. The calculated results for 103 compounds show that the predicted values of aqueous solubility are in good agreement with experimental data, the root-mean-square error is 0. 105 log units.