QSAR Prediction of Half-Life, Nondimentional Eeffective Degradation Rate Constant and Effective Péclet Number of Volatile Organic Compounds

Abstract

In this work some quantitative structure activity relationship models were developed for prediction of three bioenvironmental parameters of 28 volatile organic compounds, which are used in assessing the behavior of pollutants in soil. These parameters are; half-life, non dimensional effective degradation rate constant and effective Péclet number in two type of soil. The most effective descriptors which were selected by stepwise multiple linear regression method reflect some information about structure and polarity of molecules. Linear and non-linear models were established by multiple linear regressions and least-squares support vector machine respectively. The statistical parameters of developed models demonstrated that both of them are satisfactory. However the models established with least-squares support vector machine are more stable and reliable than multiple linear regressions model.