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《Environmental Science & Technology》 2009-01
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Quantitative Structure-Property Relationship for Fluorine-contained Aromatics

LIU Hui1, LIU Hong-xia2, WANG Zun-yao2, WANG Lian-sheng3(1.Department of Material and Chemical Engineering,Guilin Institute of Technology,Guilin 541004,China;2.School of Biological and Chemical Engineering,Jiaxing College,Jiaxing 314001,China;3.Department of Environment,Nanjing University,Nanjing 210093,China)  
Optimized calculation of 24 fluorine-contained aromatics was done at B3LYP/6-311G and HF/6-311G levels in Gaussian 98 program.Based on modified theoretical linear solvation energy relationship model,the obtained parameters were taken as theoretical descriptors to establish the novel QSPR models for predicting n-octanol/water partition coefficients and toxicity of fluorine-contained aromatics.The model variables were validated by t test and variation inflation factors.Results of cross-validation test and method validation also showed the model exhibited optimum stability.The predictive power of predicting model was better than that based on solvatochromic parameters.
【Fund】: 国家自然基金重点资助项目(20737001)
【CateGory Index】: O625.21
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