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《Journal of Petrochemical Universities》 2012-05
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Prediction of the Aerobic Biodegradability of Chlorinated Aromatic Compounds Using QSBR

LIU Chang-ning,FENG Chang-jun(School of Chemistry & Chemical Engineering,Xuzhou Institute of Technology,Xuzhou Jiangsu 221111,P.R.China)  
The molecular electronegativity distance vector(MD) of chlorinated aromatic molecules were calculated based on the molecular topological theory.The optimal two-parameter(M25,M21) QSAR model of aerobic biodegradability(Km,dm-3·(μmol·h)-1)for 12 above compounds was set up by leaps-and-bounds regression(LBR).The traditional correlation coefficient(R2) and the cross-validation correlation coefficient(R2cv) of leave-one-out(LOO) are 0.950 and 0.902,respectively.The result demonstrates that the model is better reliable and has good predictive ability from the point of view of statistics.Form the two parameters(M25,M21) of the model,it can be seen that the molecular structure characteristics of two-dimensional(such as the structural fragment —OH,—C—,—Cl)are the decisive factors to affect the aerobic biodegradability.
【Fund】: 国家自然科学基金(21075138);; 徐州市科技局基金(XZZD1104);; 贾汪区科技局基金(XM10A05)
【CateGory Index】: X703
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