Studies of antioxidant performance of amine additives in lubricating oil using 3D-QSAR

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• 作者：ShengPeng Zhan ; HaiTao Duan ; Meng Hua ; HaiPing Xu…
• 关键词：QSAR ; amine additive ; TopomerCoMFA ; antioxidant performance ; lubrication
• 刊名：Science China Technological Sciences
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：60
• 期：2
• 页码：299-305
• 全文大小：
• 刊物类别：Engineering
• 刊物主题：Engineering, general;
• 出版者：Science China Press
• ISSN：1869-1900
• 卷排序：60

文摘

Available model of 3D-quantitative structure-activity relationship (3D-QSAR, the method of TopomerCoMFA) has been used to establish relationship between antioxidant performances of lubricating oil (trimethylolpropane trioleate, TMPTO) with 15 kinds of amine additives and its molecular structure. Correlation coefficient of the cross-validation (include internal q2 and external q_pred2) and conventional correlation coefficient showed the model to be both stable and good predictive. The electron-donating group and larger steric effects group are adopted at the para-position or meta-position of amido on the benzene ring, and suitably decreasing the branch chain near the para-position, these indicate that the antioxidant performance of amine additives can be enhanced. The results not only can help us understanding the rule of antioxidant performance, but also providing guidance(s) to predict antioxidant performance of existing amine additives and to design or modify new amine additives in lubricating oil.