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 (r
2) value of 0.996, a cross-validated (q
2) 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.
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Hologram quantitative structure-activity relationship;
Document Type: Research Article
Oil Production Technology Research Institute of Shengli Oilfield, Dongying 257061, Shandong Province, P. R. China
College of Science, China University of Petroleum (East China), Qingdao 266580, Shandong Province, P. R. China
Oil Production Engineering Research Institute of Huabei Oilfield, Renqiu 062500, Hebei Province, P. R. China
College of Pharmacy, Shandong University, Jinan 250012, P. R. China
June 15, 2013
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Acta Physico-Chimica Sinica, founded in 1985, is sponsored by the Chinese Chemical Society and organized by the College of Chemistry and Molecular Engineering, PekingUniversity. Since 1997, Acta Physico-Chimica Sinica has been indexed in SCI of ISI (US). Acta Physico-Chimica Sinica is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and material physical chemists. Manuscripts that are essentially reporting data, applications of data, or reviews of the literature are not suitable for publication in Acta Physico-Chimica Sinica.
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