食品包装材料中酯类化学物质QSRR应用研究

采用气相色谱-氢火焰离子化检测器(GC-FID)同时测定食品包装材料中21种酯类添加剂的色谱保留时间(tR)，并采用分子电性距离矢量(MEDV)和定位基指数(T)表征酯类添加剂的分子结构，然后运用多元线性回归(multiple linearregression，MLR)建立酯类添加剂结构与其气相色谱保留值的定量结构- 色谱保留关系(quantitative structure retention relationship，QSRR)模型，建模相关系数R=0.9840，留一法交互检验(leave-one-out，LOO)相关系数RLOO=0.9747，同时采用外部验证的方法对所建模型的稳定性能进行分析和验证，外部样本预测值的相关系数Qext 为0.9789，并且考察所建模型的实际应用性。结果表明，该模型具有良好的稳定性和预测能力，能够为食品包装材料中酯类化学物质向内装食品中的迁移行为研究以及分离、检测方法的建立，提供有效的理论依据。

Application of Quantitative Structure Retention Relationship of Esters in Food Packaging Materials

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 .