硫代磷酸酯类化合物对斑马鱼的急性毒性及QSAR分析  

Acute Toxicity of Thiophosphates to Zebra Fish and QSAR Analysis

作　　者：王宇[1] 刘树深[2] 高树梅[1] 王海燕[1] 王晓栋[1] 王连生[1] 

机构地区：[1]南京大学环境学院污染控制与资源化研究国家重点实验室,南京210093 [2]同济大学环境科学与工程学院长江水环境教育部重点实验室,上海200092

出　　处：《生态毒理学报》2006年第2期139-143,共5页Asian Journal of Ecotoxicology

基　　金：国家973计划(No.2003CB415002);全国优秀博士学位论文作者基金(No.200355);国家自然科学基金(No.20477018)

摘　　要：实验测定了9种硫代磷酸酯类化合物(倍硫磷、氨磺磷、氯硫磷、杀螟松、碘硫磷、皮蝇硫磷、异氯磷、甲基对硫磷、乙基溴硫磷)对斑马鱼(Brachydaniorerio)的急性毒性96h-LC50值,分别为0.95、4.52、1.95、3.03、0.85、0.56、3.44、3.44和0.82mg·L-1,其中倍硫磷、碘硫磷、皮蝇硫磷和乙基溴硫磷属于剧毒,其他5种(氨磺磷、氯硫磷、杀螟松、异氯磷和甲基对硫磷)属于高毒.以分子电性距离矢量(MEDV-13)有效表征硫代磷酸酯类化合物的分子结构,应用基于预测的变量选择与模型化(VSMP)方法建立急性毒性(-lgLC50)与分子结构(MEDV-13)的定量相关模型,模型的估计相关系数为0.9922,LOO检验相关系数为0.9796,表明模型具有良好的估计能力与稳健性.影响急性毒性的主要结构因素是由2个MEDV描述子表达的3个子结构碎片,即—CH3、—cCc和≥N=.其中子结构—CH3、—cCc与硫代磷酸酯类化合物母体骨架密切相关,而≥N=则反映取代基的变化.Acute toxicities（96h-LC50）of 9 thiophosphates （OPs） to zebra fish（Brachydanio rerio） were assayed. The results showed that 4 OPs,fenthion,iodofenphos,fenchlorphos,and bromophos,are virulent and the LCso values are 0.95, 0.85,0.56 and 0.82mg·L^-1, repectively. The other 50Ps, famphur, chlorhion, fenitrothion, isochlorhion, and bromophos - ethyl,are highly toxic and the LC50 values are 4.52,1.95,3.03,3.44 and 3.44mg·L^-1. Molecular electronegativity distance vector （MEDV-13 ） was employed to describe the structures of 90Ps and then a quantitative linear relationship between the MEDV descriptors and -lgLC50 was developed using the variable selection and modeling based on prediction （VSMP）. The best 2-variabl model, with the calibrated correlation coefficient of r = 0.9922 and the validated correlation coefficient of q = 0.9796, were built by multiple linear regression, which showed a good estimation abilities and stabilities of models. It was found that some main structural factors influencing the-lgLC50 of 9 thiophosphates were attributed to the substructures such as -CH3,-cCc ,and ≥N= which relate to the molecular skleton of OPs （--CH3 and -cCc）and substituent groups on phenyl ring （ ≥N= ）.

关 键 词：斑马鱼 急性毒性 硫代磷酸酯类 分子电性距离矢量 QSAR 

分 类 号：X174[环境科学与工程—环境科学]