Application Of Topological Indices To The QSAR Study In The Fields Of Enviroment And Pharmaceutics

Topological indices are important structural descriptors, which play an important role in the QSAR study. They can quantify the structure of the molecules, which encode the detailed structural information of a molecule, such as the connection between the atoms or groups and the electronic information, etc. Therefore, they have been widely used in the QSAR studies in the fields of environment and pharmaceutics.In this work, the molecular connectivity index, e-state index and the variable connectivity index are adopted to develop the predictive models for aqueous solubility, median lethal concentration and rate constants of reaction with O3. The correlations can give comparable or better results than the existing models. Since the topological indices can be calculated easily as long as the structure of the substance concerned is known, the new models are simple and easy to apply, which will be of practical importance.