[1]冯琳琳,张兆志,王新颖,等.取代芳烃对发光菌急性毒性的QSAR研究[J].常州大学学报(自然科学版),2012,(04):8-12.
　FENG Lin-lin,ZHANG Zhao-zhi,WANG Xin-ying,et al.QSAR Study on Acute Toxicity of Substituted Aromatic Compounds to Photobacterium Phosphoreum[J].Journal of Changzhou University(Natural Science Edition),2012,(04):8-12.
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取代芳烃对发光菌急性毒性的QSAR研究()
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常州大学学报(自然科学版)[ISSN:2095-0411/CN:32-1822/N]

卷:
期数:
2012年04期
页码:
8-12
栏目:
环境科学与工程
出版日期:
2012-09-30

文章信息/Info

Title:
QSAR Study on Acute Toxicity of Substituted Aromatic Compounds to Photobacterium Phosphoreum
作者:
冯琳琳1; 张兆志2; 王新颖1; 陈海群1
1.常州大学 环境与安全工程学院,江苏 常州 213164; 2.衡水学院应用化学系,河北 衡水 053000
Author(s):
FENG Lin-lin1;  ZHANG Zhao-zhi2;  WANG Xin-ying1;  CHEN Hai-qun1
1.School of Environmental and Safety Engineering,Changzhou University,Changzhou213164,China; 2.Department of Applied Chemistry, Hengshui University,Hengshui 053000,China
关键词:
定量结构-活性相关;  取代芳烃;  遗传算法;  支持向量机;  急性毒性
Keywords:
substituted aromatic compounds;  genetic algorithm;  support vector machine;  acute toxicity
分类号:
X 131
文献标志码:
A
摘要:
根据定量结构-活性相关性(QSAR)原理,研究了38种取代芳烃对发光菌的急性毒性(Ce,50)与其分子结构之间的构效关系。应用遗传算法筛选出5个与Ce,50最为相关的描述符,并应用多元线性回归方法和支持向量机方法建立QSAR模型。两种模型的复相关系数、留一法交互验证系数分别为0.988、0.979和0.991、0.981,对外部预测样本的复相关系数和外部测试集交互验证系数分别为0.913、0.904和0.924、0.906,与相关文献比较,所建QSAR模型均具有更好的预测能力和稳健性。
Abstract:
This QSAR study relates to the structure of 38 sorts of substituted aromatic compounds, in which a set of five descriptors were chosen byusing the variable selection method of genetic algorithm. The five descriptorswere used to establish the QSAR of the acute toxicity of substituted aromatic compounds to photobacterium phosphoreum by multiple linear regression and support vector machine. The statistical results indicate that the multiple correlation coefficient and cross validation using leave-one-out were 0.988,0.979 and 0.991,0.981, respectively. To validate the predictive power of theresulting models, external validation multiple correlation coefficient and cross validation were 0.913, 0.904 and 0.924, 0.906, respectively. Compared withpertinent literature, the QSAR models have more favorable estimation stabilityand better prediction power.

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备注/Memo

备注/Memo:
作者简介:冯琳琳(1984-),女,江苏邳州人,硕士生; 通讯联系人:陈海群。
更新日期/Last Update: 2012-09-30