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请高手帮忙查一下下列文章标题 Experimental and QSPR Studies on n-Octanol/water Partition Coefficient (lgKow) of Substituted Aniline 作者DAI Yong， JIANG Jian-Lin WANG Zun-Yao， XUE Qun 是否已经被SCI收录，如收录请把SCI录用界面发过来，谢谢！ |
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已经收录 Record 1 of 1 Author(s): Dai, Y (Dai Yong); Jiang, JL (Jiang Jian-Lin); Wang, ZY (Wang Zun-Yao); Xue, Q (Xue Qun) Title: Experimental and QSPR studies on n-octanol/water partition coefficient (IgK(ow)) of substituted aniline Source: CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 26 (12): 1449-1454 2007 Language: English Document Type: Article Author Keywords: substituted aniline; n-octanol/water partition coefficient; shake-flask method; DFT; quantitative structure-property relationship (QSPR) Keywords Plus: ENVIRONMENTAL-POLLUTANTS; DEGRADATION PRODUCTS; TOXICITY; PREDICTION; PARAMETERS; LGK(OW); DFT Abstract: The n-octanol/water partition coefficients (IgK(ow)) of 18 substituted anilines were determined at 25 degrees C by sbake-flask method. The geometrical optimization of substituted anilines has been performed at B3LYP/6-311G** level with Gaussian98 program, and the molecular surface areas of substituted anilines were calculated using ChemOffice 2004 program. The calculated structural parameters of substituted anilines were used as theoretical descriptors and the two-parameter (molecular surface area (MA) and the energy of the highest occupied molecular orbital (E-HOMO)) quantitative structure-property relationship (QSPR) model of lgK(ow) for substituted aniline with molecular structural parameters was developed by multi-linear regression method. The regression coefficient square (r(2)) is 0.990 and the standard deviation SE 0.109. The model was validated by variance inflation factors (VIF) and t-test, and the results show that there exists small self-correlation between variables of the model with perfect stability. The model gives results in good qualitative agreement with experimental data. At last, the model was applied to predict lgK(ow) values of five substituted anilines whose IgK(ow) values have not been determined experimentally. Addresses: Jiaxing Univ, Coll Biol & Chem Engn, Zhejiang 314001, Peoples R China; Yancheng Inst Technol, Dept Chem Engn, Jiangsu 224003, Peoples R China; Guilin Inst Technol, Dept Mat & Chem Engn, Guilin 541004, Guangxi, Peoples R China Reprint Address: Wang, ZY, Jiaxing Univ, Coll Biol & Chem Engn, Zhejiang 314001, Peoples R China. E-mail Address: wangzun315cn@163.com Cited Reference Count: 17 Times Cited: 0 Publisher: CHINESE JOURNAL STRUCTURAL CHEMISTRY Publisher Address: FUIJAN INST RES STRUCT MATTER, CHINESE ACAD SCIENCES, FUZHOU, FUJIAN 350002, PEOPLES R CHINA ISSN: 0254-5861 29-char Source Abbrev.: CHIN J STRUCT CHEM ISO Source Abbrev.: Chin. J. Struct. Chem. Source Item Page Count: 6 Subject Category: Chemistry, Inorganic & Nuclear; Crystallography ISI Document Delivery No.: 247SH [ Last edited by glassman782 on 2008-2-14 at 15:49 ] |
5楼2008-02-14 14:57:55
