食品级PE保鲜膜中酯类添加剂迁移行为QSPR模型的研究及应用

Investigation and Application of Quantitative Structure Property Relationship for the Migration of Esters Additives in PE Film

采用气相色谱-氢火焰离子化检测器(GC-FID),对食品级PE保鲜膜中酯类添加剂在4种不同食品模拟液(蒸馏水、4%乙酸、20%乙醇、正己烷)中的溶出规律进行研究,在此基础上,对PE保鲜膜中酯类添加剂初始含量(c0)、酯类添加剂醇水分配系数(lgP)和结构参数(Q0)、模拟液极性(Ps)、迁移温度(T)及时间(t)与迁移行为的相关性进行研究,并建立QSPR(quantitative structure property relationship,QSPR)模型,建模相关系数R=0.9300,留一法交互检验(Leave-One-Out,LOO)相关系数RLOO=0.8950,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为0.9282,并且考察所建模型的实际应用性。结果表明:PE保鲜膜中酯类添加剂的迁移行为与c0、lgP、Q0、Ps、T、t具有显著的相关性,所建模型具有良好的稳定性和预测能力,能够对食品包装材料中酯类化学物质向内装食品的迁移行为进行较为准确的预测。

The migration of esters additives in PE film under the conditions of four different food stimulants（distilled water,4% acetic acid,20% ethanol and hexane） was explored by gas chromatography-flame ionization detector（GC-FID）.The correlations between migration and initial content（c0） of esters additives,alcohol-water partition coefficient（lgP） of esters additives,topological index（Q0）,polarity of food stimulants（Ps）,temperature（T） and time（t） of migration were investigated,and a QSPR model was established.The correlation coefficient（R） for the established model and leave-one-out（LOO） cross validation coefficient（RLOO） were 0.9300 and 0.8950,respectively.Simultaneously,the stability of the established model were strictly analyzed by external validation and the Qext was 0.9282.Moreover,the actual application of the model was discussed.The results showed that the correlations between migration behavior and C0,lgP,Q0,Ps,T and t were significant and the established model revealed excellent stability and predictability.The proposed model can provide an important support to explore the migration of esters into packed foods.