Estimating antiwear properties of esters as potential lubricant-based oils using QSTR models with CoMFA and CoMSIA

Zhan Wang,Kang Dai,Xinlei Gao,Guoyan Yang,Tingting Wang

doi:10.1007/s40544-017-0175-5

Abstract

Comparative molecular field analysis and comparative molecular similarity indices analysis were employed to analyze the antiwear properties of a series of 57 esters as potential lubricant-based oils. Predictive 3D-quantitative structure tribo-ability relationship models were established using the SYBYL multifit molecular alignment rule with a training set and a test set. The optimum models were all shown to be statistically significant with cross-validated coefficients q2 > 0.5 and conventional coefficients r2 > 0.9, indicating that the models are sufficiently reliable for activity prediction, and may be useful in the design of novel ester-based oils.

Highlights

As the main component in a lubricant formulation, the basic oil plays an important role in the friction process [1]
We demonstrated the feasibility of this idea, and showed that the tribological properties can be predicted from 2D or 3D structural descriptors of the compound using a regression method or a neural network [11−13]
In the remainder of this paper, we describe how 3D-quantitative structure tribo-ability relationship (QSTR) models were constructed using CoMFA and comparative molecular similarity indices analysis (CoMSIA) methods to predict the antiwear performance of a series of ester based oils

Summary

Introduction

As the main component in a lubricant formulation, the basic oil plays an important role in the friction process [1]. Various lubricant-based oils have been developed, such as mineral-based oils, biodegradable-ester-based oils, halogenated hydrocarbonbased oils, polyethylene (alkylene) glycol-based oil, polyether-based oil, and ionic liquids [2]. Ester-based oils are widely used in environmentally friendly lubricants owing to their biodegradability. The choice of lubricant depends on conditions such as the operating temperature, rotating speed, load, and the environment. For a new specific operating system, a suitable lubricant may not be available, and it may be necessary to design a new one. Because of a lack of effective theoretical guidance, designing a new lubricant is difficult, and we usually need to conduct a large number of experiments

Methods

Results

Conclusion