摘要
为更加准确预测PE塑料中化合物向食品中迁移的分配系数。以PE中抗氧剂为代表,从大量文献中筛选PE中有害迁移物向食品模拟液迁移测试的可靠实验数据,将分配系数实验值Fexp与模型预测分配系数计算值Fsim对比分析,并对Scatchard-Hildebrand热力学模型进行实验校正,研究了温度（T）、迁移物分子量（M）和醇-水分配系数（log P）以及模拟液极性（ln Ps）与修正系数Ks（Ks=ln（Fsim/Fexp）的关系。结果表明除个别化合物因其分子结构特殊外,PE中化学物向脂肪类食品模拟液中迁移分配系数预测模型的修正系数Ks与M、log P、ln Ps均呈显著的线性相关性,得到修正后的Scatchard-Hildebrand热力学模型F＇sim=exp（V迁移物/RT·[φ^2模拟液（δ迁移物-δ模拟液）^2-φ^2聚合物（δ迁移物-δ聚合物）^2]-7.289-0.021M-1.317ln Ps＋0.901log P）,其在一定程度上能够预测PE中有害物质向脂肪类食品模拟物中迁移的分配系数。
The objective of this study was to predict the partition coefficient of compounds in PE plastic migrant to food more accurately.A large number of literatures and the experimental test data of harmful chemicals in PE migrant to different food simulations were collected.Then the experimental partition coefficient value Fexp and the predicted one Fsim were contrasted and analyzed. And the Scatchard-Hildebrand thermodynamic model was corrected with experimental value.The correlations between the correction coefficient Ks （ Ks = In （ Fsim/Fexp） ） and temperature（ T）, migration molecular weight（M） ,migration alcohol/water partition coefficient（IogP） and simulation liquid polarity （InPs）were investigated. Results showed that, in addition to the individual compound with special molecular structure, significant linear correlations were found between the correction coefficient Ks of partition coefficient predictive model of chemicals in PE migrant to fat food simulations and M, IogP and InPs. Finally, the corrected Scatchard-Hildebrand thermodynamic model Psim =exp（ V迁移物/RT·[φ^2模拟液（δ迁移物-δ模拟液）^2-φ^2聚合物（δ迁移物-δ聚合物）^2]-7.289-0.021M-1.317ln Ps＋0.901log P） was set up.To some extent, it could predict partition coefficient of compounds in PE plastic migrant to fat food simulations.
出处
《食品工业科技》
CAS
CSCD
北大核心
2016年第5期86-90,共5页
Science and Technology of Food Industry
基金
国家自然科学基金项目(31171689)
