摘要
采用密度泛函理论方法,在B3LYP/6-311G水平上,计算了11个有机磷农药化合物的结构参数,将结构参数作为理论描述符,导出了有机磷类化合物的分子结构参数与2种盐度(S=20,S=30)下扁藻毒性(-lgEC50)的定量关系式(式(3)和(6)),并用交叉验证法验证,相关系数R分别为0.9232和0.8933,交叉验证相关系数q2分别为0.5270和0.5405。在此基础上,预测了11种有机磷农药的毒性。研究表明,所得预测方程有较好的稳定性和较强的预测能力,可用于有机磷化合物的-lgEC50预测。
The present paper intends to find the correlation between the quantitative structure and the acute texicity of the organophosphorus pesticides to the platymonas with the density functional theory （DFT）. As the result of our investigation and study, 11 organophesphorns pesticides have been computed at B3LYP/6- 311G＊ ＊ level. What is more important, necessary parameter of molecular structure have also been defined as the theoretical descriptors with the correspending quantitative relationship models obtained. As an important result of our study, the quantitative correlation between the molecular structure of organophesphorns pesticides and their toxieities te platymonas （ - lgEC50 ） has also been determined （R^2 = 0.923 2, 0.893 3）. By cross validation, the values of q^2 axe believed to be 0.527 0 and 0.540 5, respectively. On this basis, the toxieities of the 11 organophosphorus pesticides were predicted. Thus, the results show that the equations possess better stability and strong predictive capability. Last of all, the range of the predicted values should be less than that of the reference while the parameters must be less than it. Therefore, the equations obtained in this study can be used te predict - lgEC50 of organophesphorus pesticides.
出处
《安全与环境学报》
CAS
CSCD
2007年第2期21-23,共3页
Journal of Safety and Environment
关键词
结构化学
有机磷化合物
扁藻
密度泛函理论
QSAR
structural chemistry
organophosphorus pesticides
platymonas
density functional theory method
quan-titative structure-activity relationships （QSAR）
