苯砜基乙酸酯类化合物对大型蚤急性毒性的结构信息指数  

STRUCTURE INFORMATION INDEX ON ACUTE TOXICITIES OF PHENYLSULFONYL ACETATES TO DAPHNIA MAGNA

作　　者：堵锡华[1] 吴继法 冯长君[2] 

机构地区：[1]徐州教育学院统计化学研究室,徐州221006 [2]徐州师范大学化学系,徐州221009

出　　处：《安全与环境学报》2003年第1期30-32,共3页Journal of Safety and Environment

基　　金：江苏省高校自然科学研究项目 (编号 :0 2 KJB1 50 0 0 8)

摘　　要：为了建构结构信息指数回归模型 ,研究了苯砜基乙酸酯类化合物结构与其对大型蚤急性毒性的关系。在邻接矩阵基础上 ,提出一种新的原子生物活性特征值αi,由αi 建构结构信息指数 G,将其用于苯砜基乙酸酯类化合物对大型蚤急性毒性的研究。化合物对大型蚤急性毒性与 G的线性回归方程为 :lg EC50 =1 .2 51 3- 60 72 .91 0 G+1 2 55.383P,n =2 0 ,S =0 .0 80 75,r =0 .9388。该模型具有良好的稳定性和预测能力 ,由方程得出的预测值与测定值之间能较好地吻合。用 Jackknife法检验 ,模型具有总体稳健性。G是一种结构选择性。This paper introduces regression model based on structure information index for the study of the relationship between structure and biological toxicity for some phenylsulfonyl acetates to daphnia magna. On the basis of α i , a novel characteristic value of bioactivity for atom I, a structure information index has been developed for research on acute toxicity of phenylsulfonyl acetates to daphnia magna. The linear regression models of G and acute toxicities of phenylsulfonyl acetates to daphnia magna are also proposed as follows: -lgEC 50=1.2513-6072.910 G+1255.383 P, n=20 ,S=0.08075, r=0.9388. The above method proves applicable for its perfect stability and predictability. The experimental and predicted values from the QSAR equations are agreeable to experimental ones. Furthermore, leave-one-out tests of Jackknifed method is applied to examine the robustness of estimated models. G is a new topological index with wide-ranged structure selectivity and highly property correlativity.

关 键 词：环境科学技术 原子生物活性特征值 结构信息指数 苯砜基乙酸酯 大型Sao 急性毒性 

分 类 号：X503[环境科学与工程—环境工程] X131.2