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

Journal of Petrochemical Universities ›› 2007, Vol. 20 ›› Issue (1): 24-27.

Previous Articles Next Articles

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

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

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)

Abstract

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)

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

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.

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.

[1]	Shi Xuewei,Wu Yanyang,Xu Shouhong,et al. Removal of Co²⁺ and Mn²⁺ from Wastewater with CH-90 Exchange Resin [J]. Journal of Petrochemical Universities, 2017, 30(5): 1-5.
[2]	Hu Wenxue,Zhou Rujin,Shen Jian. The Effects of Operating Parameters on the Coking of the HVGO during Pyrolysis Process [J]. Journal of Petrochemical Universities, 2017, 30(5): 6-11.
[3]	Lai Junling, Lai Xiaochen, Liu Ye, et al. Preparation of Dry Water and Dry Bases for Catalytic Hydrolysis of Carbonyl Sulfide [J]. Journal of Petrochemical Universities, 2017, 30(5): 12-16.
[4]	Song Guanlong,Zhao Dezhi,Wu Qing,et al. Effect of Reaction Conditions on Hydrocracking Reaction of Slurry Bed [J]. Journal of Petrochemical Universities, 2017, 30(5): 17-21.
[5]	Qi Bangfeng， Song Junhui. Hydrofining Process Research on Removing PAHs by Naphthenic Vacuum Gas Oil [J]. Journal of Petrochemical Universities, 2017, 30(5): 22-25.
[6]	Yang Zihao,Zhao Ji,Tang Yongliang,et al. Plugging Effect of Micro Crosslinked Polymer Microspheres on Nucleopore Membrane [J]. Journal of Petrochemical Universities, 2017, 30(5): 26-31.
[7]	Zhu Zhou,Kang Wanli,Yang Hongbin,Zhang Bo. Synthesis and Rheological Properties of a Sulfobetaine Amphiphilic Polymer [J]. Journal of Petrochemical Universities, 2017, 30(5): 32-36.
[8]	Han Guilin. Characterization of Contribution of Emulsification to Injection Pressure and Its Affecting Factors [J]. Journal of Petrochemical Universities, 2017, 30(5): 37-41.
[9]	Wu Hongchen,Zhang Xiaoli,He Jinxian,et al. Dissolution Mechanism of Feldspar of Tight Sandstone and Its Influencing Factors [J]. Journal of Petrochemical Universities, 2017, 30(5): 42-49.
[10]	Zhang Dong, Hou Yawei, Zhang Mo,et al. Quantitative Research of Relationship Between Oil Displacement Efficiency  and Pore Volume Injection Ratio Based on Logistic Model [J]. Journal of Petrochemical Universities, 2017, 30(5): 50-54.
[11]	Zhang Jicheng, Zheng Lingyun. The Study on Technical Limits for Interlayer Channeling of InjectionProduction Well Area [J]. Journal of Petrochemical Universities, 2017, 30(5): 60-65.
[12]	Chen Jianheng, He Limin, Lyu Yuling, Li Xiaowei. Analysis on the Movement Characteristics of Bypass  Pig and PigGenerated Slug Dissipation [J]. Journal of Petrochemical Universities, 2017, 30(5): 66-71.
[13]	Wan Yufei, Chen Zhengwen, Liu Chunyu,et al. Dynamic Analysis on Pressure Relief Process under Blocking Accident [J]. Journal of Petrochemical Universities, 2017, 30(5): 72-79.
[14]	Gong Qingjun,Ma Guiyang,Pan Zhen,et al. Prediction of Natural Gas Hydrate Formation Based on Support Vector Machine (SVM)CV [J]. Journal of Petrochemical Universities, 2017, 30(5): 80-85.
[15]	Li Chuanxian,Yan Kongyao,Yang Shuang,et al. CO₂ Swelling and Synergistic Effect of CH₄ on Rheological Improvement of Changqing Crude Oil [J]. Journal of Petrochemical Universities, 2017, 30(5): 86-92.

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

拓扑指数估算氯苯胺类化合物对发光细菌毒性

PDF

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics