[1]杜 浩,杨 静,王 猛,等.硝基苯类化合物对四膜虫毒性的QSAR研究[J].南京师大学报(自然科学版),2009,32(04):68-71.
　Du Hao,Yang Jing,Wang Meng,et al.QSAR Study of Nitrobenzene Compounds Toxicity to the Tetrahymena Pyriformis[J].Journal of Nanjing Normal University(Natural Science Edition),2009,32(04):68-71.
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硝基苯类化合物对四膜虫毒性的QSAR研究()
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《南京师大学报（自然科学版）》[ISSN:1001-4616/CN:32-1239/N]

卷:
第32卷
期数:
2009年04期
页码:
68-71
栏目:
化学
出版日期:
2009-12-30

文章信息/Info

Title:
QSAR Study of Nitrobenzene Compounds Toxicity to the Tetrahymena Pyriformis
作者:
杜 浩1;  杨 静1;  王 猛2;  崔世海1
1. 南京师范大学化学与环境科学学院, 江苏南京210097
 2. 江苏省海安县环境保护局, 江苏海安226600
Author(s):
Du Hao1; Yang Jing1; Wang Meng2; Cui Shihai1
1.School of Chemistry and Environmental Science,Nanjing Normal University,Nanjing 210097,China
关键词:
硝基苯类化合物;  电拓扑状态指数;  QSAR
Keywords:
n itrobenzene com pounds;  electrotopo log ica l sta te index;  QSAR
分类号:
R114
摘要:
以电拓扑状态指数表征硝基苯类化合物的分子结构,计算了42个硝基苯类化合物中所含41种原子类型的电拓扑指数.建立优化电拓扑指数与硝基苯化合物对四膜虫的半抑制生长浓度负对数值之间的QSAR模型.结果表明所建模型具有良好的拟合效果和稳健度.通过建立的QSAR模型对检验集数据的测试,表明该模型有很好的预测能力.
Abstract:
The e lectrotopo log ical state index ( ETSI) w as emp loyed to charac terize the structures o f 42 nitrobenzene compounds. 41 ETSI ind ices o f the compounds we re calcu lated. The m ethod for va riab le se lection and m ode ling based on prediction was used to se lect an optim al comb ination of the var iables from 41 ETS I descr iptors. QSAR m ode l was constructed be tw een the nega tive logar ithm ic va lue o f the half inh ib itory concentration of the n itrobenzene compounds to Te-t rahym ena Py riform is and m o lecular structures o f n itrobenzene compounds. The resu lts indicated that themode l presented good estim ated ab ility and stab ility. The predictive pow er for ex ternal com pounds w as va lidated by QSAR mode l constructed by the tra in ing se t

参考文献/References:

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备注/Memo

备注/Memo:
基金项目: 江苏省高校自然科学基金( 07K JB610061 )资助项目.
通讯联系人: 崔世海, 副教授, 研究方向: 有机污染化学. E-m a il:cu ish iha@i n jnu. edu. cn
更新日期/Last Update: 2013-04-23