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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2013,Vol.29>> Issue(06)>> 1192-1200     doi: 10.3866/PKU.WHXB201303154         中文摘要
THEORETICAL AND COMPUTATIONAL CHEMISTRY
HQSAR Study and Molecular Design of Benzimidazole Derivatives as Corrosion Inhibitors
SUN Sang-Dun1, MI Si-Qi2, YOU Jing3, YU Ji-Liang3, HU Song-Qing2, LIU Xin-Yong4
1 Oil Production Technology Research Institute of Shengli Oilfield, Dongying 257061, Shandong Province, P. R. China;
2 College of Science, China University of Petroleum (East China), Qingdao 266580, Shandong Province, P. R. China;
3 Oil Production Engineering Research Institute of Huabei Oilfield, Renqiu 062500, Hebei Province, P. R. China;
4 College of Pharmacy, Shandong University, Jinan 250012, P. R. China
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Hologram quantitative structure-activity relationship (HQSAR) analysis was conducted on a series of benzimidazole compounds to build the HQSAR model between corrosion inhibition properties and molecular structures in acid environment. The optimal HQSAR model was determined by investigating the influence of different fragment distinction and fragment size on the models, and the models’ stability and predictive ability were evaluated. The results show that the optimal HQSAR model was generated using atoms(A), bonds(B), connectivity(C), hydrogen(H), chirality(Ch), donor and acceptor(D&A) as fragment distinction and fragment size of 1-3. The model had a non-cross validated coefficient (r2) value of 0.996, a cross-validated (q2) value of 0.960, and a cross-validated standard error (SEcv) value of 3.709, which indicates good statistics stability and predictive power. On the basis of the maps derived from the optimal HQSAR model, 38 new benzimidazole derivatives were designed and screened using the optimal HQSAR model, giving potential candidates with high predictive inhibition efficiency. This work provides valuable information for further research and design of more promising corrosion inhibitors in the oil and gas field.



Keywords: Benzimidazole   Corrosion inhibitor   Hologram quantitative structure-activity relationship   Molecular design  
Received: 2013-01-15 Accepted: 2013-03-15 Publication Date (Web): 2013-03-15
Corresponding Authors: Email: ccupc@163.com

Fund: The project was supported by the Natural Science Foundation of Shandong Provice, China (ZR2012BM010) and CNPC Innovation Foundation, China (2011D-5006-0202).

Cite this article: SUN Sang-Dun, MI Si-Qi, YOU Jing, YU Ji-Liang, HU Song-Qing, LIU Xin-Yong. HQSAR Study and Molecular Design of Benzimidazole Derivatives as Corrosion Inhibitors[J]. Acta Phys. -Chim. Sin., 2013,29 (06): 1192-1200.    doi: 10.3866/PKU.WHXB201303154

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