关键词: 酯类添加剂, 色谱保留值, 分子电性距离矢量, 定位基指数, QSRR

Abstract:

The retention time (tR) of 21 ester additives in food packaging materials was determined by using gas chromatographyflame ionization detector (GC-FID). The molecular electronegativity distance vector (MEDV) and orientation group index (T) were used to characterize molecualr structures of esters, and then the model of quantitative structure retention relationship (QSRR) for above-mentioned 21 compounds was established through multiple linear regression (MLR). The correlation coefficient (R) for the established model and the correlation coefficient (RLOO) of leave-one-out (LOO) were 0.9840 and 0.9747, respectively. Meanwhile, the estimated stability and generalized ability of the model were strictly analyzed by external validation and the Qext was 0.9789. Furthermore, the practical application of this model has been investigated. Results indicated that this model was good for stability and predictability. The proposed model can provide an important support to explore the migration of esters to packaged food and to develop a method for the separation and detection of ester additives in food packaging materials .

Key words: esters additives, retention time of gas chromatography, molecular electronegativity distance vector (MEDV), Orientation group index (T), quantitative structure retention relationship (QSRR)