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Evaluation of Antioxidant Properties and Molecular Design of Lubricant Antioxidants Based on QSPR Model

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成果类型:
期刊论文
作者:
Liu, Jianfang;Zhang, Yaoyun;Yi, Chenglingzi;Zhang, Rongrong;Yang, Sicheng;...
通讯作者:
Liu, JF
作者机构:
[Yang, Sicheng; Liu, Jianfang; Peng, Shuai; Yi, Chenglingzi; Zhang, Yaoyun; Yang, Qing; Zhang, Rongrong; Liu, Ting] Wuhan Polytech Univ, Sch Life Sci & Technol, Wuhan 430023, Peoples R China.
[Jia, Dan] Wuhan Res Inst Mat Protect, State Key Lab Special Surface Protect Mat & Applic, Wuhan 430030, Peoples R China.
通讯机构:
[Liu, JF ] W
Wuhan Polytech Univ, Sch Life Sci & Technol, Wuhan 430023, Peoples R China.
语种:
英文
关键词:
QSPR;lubricating oil antioxidant;antioxidant property;MLR;HOMO–LUMO
期刊:
Lubricants
ISSN:
2075-4442
年:
2024
卷:
12
期:
1
页码:
3-
基金类别:
This research was funded by the National Natural Science Foundation of China (Grant No. 52075405).
机构署名:
本校为第一且通讯机构
摘要:
Two quantitative structure-property relationship (QSPR) models of hindered phenolic antioxidants in lubricating oils were established to help guide the molecular structure design of antioxidants. Firstly, stepwise regression (SWR) was used to filter out essential molecular descriptors without autocorrelation, including electronic, topological, spatial, and structural descriptors, and multiple linear regression (MLR) was used to construct QSPR models based on the screened variables. The two models are statistically sound, with R2 values of 0.942 and 0.941, respectively. The models' reliability ...

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