QSARS for Acute Toxicity of Halogenated Benzenes to Bacteria in Natural Waters

GUANG-HUA LU; CHAO WANG; YU-MEI LI

首页> 中文期刊> 《生物医学与环境科学：英文版》 >QSARS for Acute Toxicity of Halogenated Benzenes to Bacteria in Natural Waters

QSARS for Acute Toxicity of Halogenated Benzenes to Bacteria in Natural Waters

开具论文收录证明 >>

期刊封面封底目录下载 >>

文献代查 >>

页面导航

摘要
著录项
相关主题

摘要

To measure the acute toxicity of halogenated benzenes to bacteria in natural waters and to study quantitative relationships between the structure and activity of chemicals. Methods The concentration values causing 50% inhibition of bacteria growth (24h-IC50) were determined according to the bacterial growth inhibition test method. The energy of the lowest unoccupied molecular orbital and the net charge of carbon atom of 20 halogenated benzenes were calculated by thequantum chemical MOPAC program. Results The log1/IC50 values ranged from 4.79 for 2,4-dinitrochlorobenzene to 3.65 for chlorobenzene. A quantitative structure-activity relationship model was derived from the toxicity and structural parameters: log1/IC50=-0.531(ELUMO)+1.693(Qc)+0.163(logP) +3.375. This equation was found to fit well (r2=0.860, s=0.106), and the average percentage error was only 1.98%. Conclusion Halogenated benzenes and alkyl halogenated benzenes are non-polar narcotics, and have hydrophobicity-dependent toxicity. The halogenated phenols and anilines exhibit a higher toxic potency than their hydrophobicity, whereas 2,4-dinitrochlorobenzene is electrophile with the halogen acting as the leaving group.

著录项

来源
《生物医学与环境科学：英文版》 |2006年第6期|457-460|共4页
作者
GUANG-HUA LU; CHAO WANG; YU-MEI LI;
展开▼
作者单位

Key Laboratory for Integrated Regulation and Resources Exploitation on Shallow Lakes;

Ministry of Education;

College of Environmental Science and Engineering;

Hohai University;

Nanjing 210098;

Jiangsu;

China;

School of Energy and Environmental Engineering;

Inner Mongolia University of Science and Technology;

Baotou 014010;

Inner Mongolia;

China;

展开▼
原文格式 PDF
正文语种 chi
中图分类水污染化学;
关键词
水化学; 毒性; 长江; 水污染; 芳烃;

机译：河细菌;急性毒性;QSARs;预测模型;

QSARS for Acute Toxicity of Halogenated Benzenes to Bacteria in Natural Waters

摘要

著录项

相关主题

期刊订阅