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《Journal of Nanjing University of Science and Technology》 2011-05
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Biodegradability Prediction of Pesticides in Tea Plant Using Molecular Electronegativity Distance Vector

FENG Chang-jun(1.School of Chemistry and Chemical Engineering,Xuzhou Institute of Technology,Xuzhou 221008,China; 2.Xuzhou Engineering Research Center of Biofuel,Xuzhou 221008,China)  
In order to study the quantitative structure-activity relationship(QSAR)between biodegradability and molecular electronegativity distance vector MK of pesticides in tea plant,and analyze the decisive factors affecting the biodegradation half lives of pesticides,a two-variabe quantitative structure-biodegradability relationship(QSBR)model is established by applying the molecular electronegativity distance vector MK to simulate the biodegradation half lives t0.5 of 11 pesticides(such as pyrethroid and organophosphorus compounds)in tea plant.The traditional correlation coefficient R2 and the cross-validation correlation coefficient Q2 of leave-one-out are 0.954 and 0.923.The result demonstrates that the model is reliable and has good predictive ability.From the two parameters M10,M20 of the model,it can be seen that the 2D-molecular structure characteristics,such as-CH3,-O-,-C-,P,are the decisive factors affecting the half lives of the pesticides.The two structure parameters are used as the input neurons of artificial neural network,and the 2∶2∶1 network architecture is employed.A satisfying model can be constructed with the back-propagation algorithm,and the correlation coefficient R2 is 0.977.The results show that MK has good rationality and efficiency for predicting the half lives of some pesticides.
【Fund】: 国家自然科学基金(21075138);; 江苏省高校自然科学基金(08KJD610003);; 贾汪科技局基金(XM10A05)
【CateGory Index】: X592
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