Evaluation of Anti-wear Properties of Different Vegetable Oils Based on QSPR Model.

Vegetable oils can be used as an alternative to traditional mineral-based lubricants because of their biodegradation and good lubrication. Considering that vegetable oils are mixtures composed of different types and proportions of fatty acids, if the structure–activity relationship between their chemical structures and anti-wear properties can be obtained, those unknown vegetable oils' anti-wear performances can be predicted accurately. The quantitative structure–property relationship (QSPR) model of the fatty acid structure and the wear scar diameter (WSD) measured by four-ball friction test was established by selecting meaningful molecular descriptors, including the Balaban index, Estate keys and Molecular shadow index. Based on the model with adjusted R2 more than 0.9, the anti-wear properties of fatty acids and vegetable oils were predicted, showing good prediction ability and low deviation. On the basis of 39 different fatty acid composition reported, cluster analysis (CA) and anti-wear property evaluation of vegetable oils were carried out. It was found that fatty acids with carbon length of 18 and short chain fatty acids had adverse effects on the wear resistance of vegetable oils, which provided reference data for the industrial application of vegetable oils. [ABSTRACT FROM AUTHOR]