A QSAR of the toxicity of amino-benzenes and their structures |
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| Authors: | XU Lu WU Yaping HU Changyu LI Hua |
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| Institution: | 1. Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China
2. Institute of Analytical Science, Northwest University, Xi'an 710069, China |
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| Abstract: | The quantum chemical parameters and the topological indices have been calculated for the prediction of the toxicity of amino-benzenes in the environment, and work has been done on the multiple regression and neural networks. The combination of CoMFA with formation heat yields greatly improved results. A good model has been obtained which provides a basis for the studies of the toxic action mechanism. |
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| Keywords: | amino-benzene regression analysis neural network CoMFA QSAR |
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