| 烃基酚类化合物结构与毒性关系研究 |
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| 引用本文： | 廖立敏,卿东红,李建凤,朱俊,谢永红,雷光东.烃基酚类化合物结构与毒性关系研究[J].环境化学,2011,30(2):495-499. |
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| 作者姓名： | 廖立敏 卿东红 李建凤 朱俊 谢永红 雷光东 |
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| 作者单位： | 1. 内江师范学院化学化工学院,内江,641112;重庆大学化学化工学院,重庆,400044
2. 内江师范学院化学化工学院,内江,641112 |
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| 基金项目： | 四川省教育厅青年基金项目(09ZB036),四川省教育厅基金项目(2006B077)资助; 四川省科技厅应用基础项目(2008JY0121) |
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| 摘 要： | 有机化合物通常由电性各异的氢、碳、氮、氧、硫及卤素等原子以共价键结合而成,从分子的三维空间结构出发,按照不同类型原子之间电性相互作用得到一种分子结构表达方法--三维分子电性相互作用矢量(three dimensional molecular electronegativity interaction vector,3D...
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| 关 键 词： | 三维分子电性相互作用矢量 结构描述符 定量结构-活性相关 烃基酚 |
QUANTITATIVE STRUCTURE-TOXICITY RELATIONSHIP STUDY OF ALKYLPHENOLS |
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| LIAO Limin,QING Donghong,LI Jianfeng,ZHU Jun,XIE Yonghong,LEI Guangdong.QUANTITATIVE STRUCTURE-TOXICITY RELATIONSHIP STUDY OF ALKYLPHENOLS[J].Environmental Chemistry,2011,30(2):495-499. |
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| Authors: | LIAO Limin QING Donghong LI Jianfeng ZHU Jun XIE Yonghong LEI Guangdong |
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| Institution: | LIAO Limin1,2 QING Donghong1 LI Jianfeng1,2 ZHU Jun1 XIE Yonghong1 LEI Guangdong1(1.College Chemistry and Chemical Engineering,Neijiang Normal University,Neijiang,641112,China,2.College of Chemistry and Chemical Engineering,Chongqing University,Chongqing,400044,China) |
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| Abstract: | Most organic molecules are composed of hydrogen,carbon,oxygen,nitrogen,sulfur,halogens,etc.Based on the three dimensional structure of molecules,a molecular structural characterization(MSC) method called three dimensional molecular electronegativity interaction vector(3D-MEIV) was developed.It was used to describe the structures of 41 alkylphenols.Through the method of stepwise multiple regression(SMR),a model with correlation coefficient(R) of 0.9438 and root-mean-square error(RMS) of 0.2541 was obtained.T... |
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