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Structure-activity relationships between sterols and their thermal stability in oil matrix
Yinzhou Hu1, Junli Xu2, Weisu Huang3
1Zhejiang University, College of Biosystems Engineering and Food Science, Fuli Institute of Food Science, Zhejiang Key Laboratory for Agro-Food Processing, Zhejiang R & D Center for Food Technology and Equipment, Key Laboratory for Agro-Food Risk Assessment of Ministry of Agriculture, Hangzhou 310058, China; School of Life Sciences, Shaoxing University, Shaoxing 312000, China.
Abstract:
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 (R2) 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 R2 of 0.806. Almost all sterol degradation constants can be predicted accurately with R2 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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