氯代芳烃生物降解性的QSBR研究

摘要

基于分子拓扑理论计算了12种氯代芳烃的电性距离矢量(MD).利用最佳变量子集回归,建立了这些化合物的好氧生物降解指标(Km)的最佳二元QSBR模型,传统的判定系数(R 2)为0.950,逐一剔除法(LOO)的交互验证系数(R2cv)为0.902.结果表明,该模型具有良好的稳健性和预测能力.根据进入该模型的2个电性距离矢量(M25,M21)可知,影响氯代芳烃生物降解性的主要因素是-C-,-OH,-Cl等结构碎片.%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.