拓扑指数估算氯苯胺类化合物对发光细菌毒性

石油化工高等学校学报 ›› 2007, Vol. 20 ›› Issue (1): 24-27.

拓扑指数估算氯苯胺类化合物对发光细菌毒性

杨春峰, 　冯长君, 　沐来龙

徐州师范大学化学系, 江苏徐州221116

收稿日期:2006-04-17 出版日期:2007-03-20 发布日期:2017-06-28
作者简介:杨春峰(1972 -), 男, 山东曲阜市, 硕士
基金资助:
江苏省高校自然科学基金项目(02KJB150008 ,05KJD150221);徐州师范大学培育课题(05PYL04)

Estimation of the Acute Toxicity of Chloro -Aniline Compound to Photobacterium Phosphoreum by Using Topological Index

YANG Chun -feng,FENG Chang -jun,MU Lai -lo ng

Department of Chemistry , Xuzhou Normal University , Xuzhou Jiangsu 221116, P .R .China

Received:2006-04-17 Published:2007-03-20 Online:2017-06-28

摘要/Abstract

摘要： 　基于化学拓扑理论, 计算了14 种氯代苯胺衍生物的电拓扑状态指数(E_n)、连接指数(^mX ^v_p)。用多元回归研究了这些化合物的发光细菌急性毒性(-lgEC50)与E_n , ^mX ^v_p 的定量关系。经逐步回归分析, 建立了最佳的定量结构-生物活性相关(QSAR)模型, 相关系数为0 .979 。用Jackknife 法检验具有良好的稳健性与预测能力, 其计算值与实验值基本吻合。

关键词: 　氯代苯胺衍生物, 　发光菌, 　急性毒性, 　电拓扑状态指数, 　连接性指数, 　定量结构-生物活性 , 相关模型

Abstract:

On the basis of the chemical topological theory , Kier's molecular connectivity index (mX vp)and Hall's elect rotopological state index(En)o f 14 chloro -aniline compounds were calculated .The quantitative structure -bioactivity relationship (QSAR) between the acute to xicity of 14 chloro -aniline compounds to photo bacterium phosphoreum and En , mX vp was investigated with multiple regression analysis .By using stepwise regression analysis, the best QS AR model was set up and the correlation coefficient was 0 .979 .By using leave - one - out (LOO) of Jackknifed method , the model shows predictability and robustness , the estimated values are close to experimental datas.

Key words: Chloro -aniline compound, , Photo bacterium phosphoreum, , Acute to xicity, , H all′s elect rotopological state index , , Kier′s connectivity index, , Quantitative structure - bioactivity relationship (QSAR)

杨春峰, 　冯长君, 　沐来龙. 拓扑指数估算氯苯胺类化合物对发光细菌毒性[J]. 石油化工高等学校学报, 2007, 20(1): 24-27.

YANG Chun -feng,FENG Chang -jun,MU Lai -lo ng. Estimation of the Acute Toxicity of Chloro -Aniline Compound to Photobacterium Phosphoreum by Using Topological Index[J]. Journal of Petrochemical Universities, 2007, 20(1): 24-27.