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Acta Phys. Chim. Sin.  2013, Vol. 29 Issue (06): 1192-1200    DOI: 10.3866/PKU.WHXB201303154
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.

Key wordsBenzimidazole      Corrosion inhibitor      Hologram quantitative structure-activity relationship      Molecular design     
Received: 15 January 2013      Published: 15 March 2013
MSC2000:  O641  

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. Acta Phys. Chim. Sin., 2013, 29(06): 1192-1200.

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