几种农药对发光菌毒性的测定和构效关系研究  

Modeling of pesticides' acute toxicities to Photobacterium phosphoreum

作　　者：刘辉[1] 刘丹丹[1] 柳红霞[2] 王遵尧[2] 王连生[3] 

机构地区：[1]桂林工学院材料与化学工程系,广西桂林541004 [2]嘉兴学院生物与化学工程学院,浙江嘉兴314001 [3]南京大学环境学院,江苏南京210093

出　　处：《环境污染与防治》2008年第7期35-38,共4页Environmental Pollution & Control

基　　金：国家自然科学基金重点资助项目(No.20737001)

摘　　要：测定了10种农药对发光菌的毒性数据(-lgEC50);采用密度泛涵理论(DFT)中的B3LYP方法,在B3LYP/6-31G*水平上全优化计算了17种农药的结构参数和热力学参数,将这些参数作为理论描述符,依据修正的线性溶解能理论,利用半致死浓度(EC50)实验数据,建立了用于预测农药毒性的模型,其相关方程(相关系数r=0.9455)包含2个变量,即分子的最正氢原子电荷(qH+)和熵(SΘ),并用留一交叉验证法对模型的稳定性进行了验证。此外,还利用该模型预测了17种农药对发光菌的-lgEC50。Series of acute toxicity experiments were performed on 10 pesticides for calculations of their -lgEC50 values to Photobacteriurn phosphoreum. Several structural and thermodynamic parameters of 17 pesticides were calculated at B3LYP/6-31G^＊ level using the density functional theorY （DFT） method. Based on the modified theoretical linear solvation energy relationship model, a quantitative structure-activity relationships （QSAR） model （- lgEC50 = -7. 732 2＋3. 732 2 qH＋ ＋0. 016 6S^θ, r=0. 945 5） was developed to correlate the toxicity with a structural parameter （the most positive partial charge on a hydrogen atom, qH＋ ） and a thermodynamic parameter （the standard entropy, S^θ）. The highly stable model （q^2 =0. 780） was validated as the predicted -lgEC50 values of 4 additional pesticides to Photobacterium phosphoreum were reasonably close to those calculated from the experimental data.

关 键 词：农药 毒性 密度泛涵理论(DFT) 定量结构-活性相关(QsAR) 

分 类 号：TQ450.1[化学工程—农药化工]