QSAR for Acute Toxicity of Environmental Pollutants
Abstract: The halogenated hydrocarbons distribute widely in the environment,and have huge harm to the environment and biogeocenose .Physicochemical properties of an organic chenmical compound play an important role in determining its distribution and fate in the environment.QSAR methods,are the most promising and successful tools to provide rapid and useful meaning for predicting the biological toxicities of organic compounds by use various kinds of molecular descriptors.The goals of QSAR is to develop models on a training set of compounds,these models will then allow for the prediction of the biological activity of related chemicals. This kind of study can not only develop a method for the prediction of the property of compounds,thus gain some insight into instrutural factors affecting molecular propertise.Neural network system toolbox is a powerful tool for analysis and design in MATLAB. RBF neural network has many advantages:small amount of calculation,learn fast, and so on. By conbining the two together,the modelling of halogenated hydrocarbons is resolved and achieved satisfactory results.QSAR will give a useful method to study its distribution and fate in the environment,at the same time,QSAR afford the date of physicochemical properties of an organic chemicl compound.
