关键词: 氯代芳烃 , 电性距离矢量 , 生物降解性 , 定量结构－生物降解相关性

Abstract: 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. 

Key words: Chlorinated aromatic compound, Electronegativity distance vector, Aerobic biodegradability, Quantitative structure-biodegrad ability relationship(QSBR)