Structure-activity relationships between sterols and their thermal stability in oil matrix

文献类型： 外文期刊

第一作者： Hu, Yinzhou

作者： Hu, Yinzhou;Zhao, Yajing;Li, Maiquan;Wang, Mengmeng;Lu, Baiyi;Hu, Yinzhou;Xu, Junli;Huang, Weisu;Zheng, Lufei

作者机构：

关键词： Degradation; Kinetic; Phytosterol; QSAR; Sterol

期刊名称：FOOD CHEMISTRY （ 影响因子：7.514； 五年影响因子：7.516 ）

ISSN： 0308-8146

年卷期： 2018 年 258 卷

页码：

收录情况： SCI

摘要： Structure-activity relationships between 20 sterols and their thermal stabilities were studied in a model oil system. All sterol degradations were found to be consistent with a first-order kinetic model with determination of coefficient (R-2) higher than 0.9444. The number of double bonds in the sterol structure was negatively correlated with the thermal stability of sterol, whereas the length of the branch chain was positively correlated with the thermal stability of sterol. A quantitative structure-activity relationship (QSAR) model to predict thermal stability of sterol was developed by using partial least squares regression (PLSR) combined with genetic algorithm (GA). A regression model was built with R-2 of 0.806. Almost all sterol degradation constants can be predicted accurately with R-2 of cross-validation equals to 0.680. Four important variables were selected in optimal QSAR model and the selected variables were observed to be related with information indices, RDF descriptors, and 3D-MoRSE descriptors.

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