Scatchard-Hildebrand热力学模型在PA印刷层迁移预测中的应用
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摘要
目的探讨Scatchard-Hildebrand热力学模型对塑料印刷层中有害物质迁移分配系数预测的适用性和准确性。方法以聚酰胺(PA)印刷层中5种迁移物为代表,选取相关文献中PA印刷层中有害物质向不同模拟液中迁移的实验测试结果数据,对分配系数实验值Fexp与模型预测计算值Fsim作对比分析,并用实验数据对Scatchard-Hildebrand统计热力学模型进行校正,研究了模型修正系数Ks(Ks=ln(Fsim/Fexp))与迁移物相对分子质量(M)及其醇-水分配系数(log P)以及模拟液极性(Ps)间的关系。结果 PA印刷层中有害物质迁移分配系数的预测模型修正系数Ks与M和Ps间呈现显著的线性关系,得到了修正后的分配系数预测模型。结论修正后的Scatchard-Hildebrand热力学模型对预测塑料PA印刷层中有害物质迁移分配系数具有一定的适用性。
To explore the applicability and accuracy of the Scatchard-Hildebrand thermodynamic model in predicting the partition coefficient of compounds in printing lay of plastic migrant to food, the related literatures were collected,represented by five kinds of migrants in printing layer of Polyamide(PA), the experimental test data of harmful chemicals in printing layer of PA migrant to different food simulations were selected. Then the experimental partition coefficient value Fexp and the predict one Fsim by the model were comparatively analyzed. And the Scatchard-Hildebrand thermodynamic model was corrected with experimental values. The correlations between the correction coefficient Ks(Ks=ln(Fsim/Fexp)) and migration molecular weight(M), migration alcohol/water partition coefficient(log P) and simulation liquid polarity(Ps) were investigated. The results showed that significant linear correlations were found between the correction coefficient Ksof the partition coefficient predictive model of chemicals in printing layer of PA migrant to food simulations and M and Ps. And the corrected Scatchard-Hildebrand thermodynamic model was set up. To some extent, the corrected Scatchard-Hildebrand thermodynamic model could predict the partition coefficient of harmful compounds in printing layer of PA migrant to food simulations.
To explore the applicability and accuracy of the Scatchard-Hildebrand thermodynamic model in predicting the partition coefficient of compounds in printing lay of plastic migrant to food, the related literatures were collected,represented by five kinds of migrants in printing layer of Polyamide(PA), the experimental test data of harmful chemicals in printing layer of PA migrant to different food simulations were selected. Then the experimental partition coefficient value Fexp and the predict one Fsim by the model were comparatively analyzed. And the Scatchard-Hildebrand thermodynamic model was corrected with experimental values. The correlations between the correction coefficient Ks(Ks=ln(Fsim/Fexp)) and migration molecular weight(M), migration alcohol/water partition coefficient(log P) and simulation liquid polarity(Ps) were investigated. The results showed that significant linear correlations were found between the correction coefficient Ksof the partition coefficient predictive model of chemicals in printing layer of PA migrant to food simulations and M and Ps. And the corrected Scatchard-Hildebrand thermodynamic model was set up. To some extent, the corrected Scatchard-Hildebrand thermodynamic model could predict the partition coefficient of harmful compounds in printing layer of PA migrant to food simulations.
引文
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[3]DUPAKOVA Z,DOBIAS J,VOTAVOVA L,et al.Occurrence of Extractable Ink Residuals in Packaging Materials Used in the Czech Republic[J].Food Additives and Contaminants Part A:Chemistry Analysis Control Exposure&Risk Assessment,2010,27(1):97—106.
[4]JOHNS S M,JICKELLS S M,READ W A,et al.Studies on Functional Barriers to Migration.3.Migration of Benzophenone and Model Ink Components from Carton Board to Food during Frozen Storage and Microwave Heating[J].Packaging Technology and Science,2000,13(3):99—104.
[5]PAPILLOUD S,BAUDRAZ D.Analysis of Food Packaging UV Inks for Chemicals with Potential to Migrate into Food Simulants[J].Food Additives and Contaminants,2002,19(2):168—175.
[6]AURELA B,OHRA-AHO T,SODERHJELM L.Migration of Alkyl-benzenes from Packaging into Food and Tenax[J].Packaging Technology and Science,2001,14(2):71—77.
[7]BRADLEY E L,CASTLE L,DINES T J,et al.Test Method for Measuring Non-visible Set-off from Inks and Lacquers on the Food-contact Surface of Printed Packaging Materials[J].Food Additives and Contaminants,2005,22(5):490—502.
[8]SANCHES-SILVA A,PASTORELLI S,CRUZ J M,et al.Development of an Analytical Method for the Determination of Photo-initiators Used for Food Packaging Materials with Potential to Migrate into Milk[J].Journal of Dairy Science,2008,91(3):900—909.
[9]黄秀玲.纸塑复合包装材料UV墨光引发剂的迁移研究[D].无锡:江南大学,2009.HUANG Xiu-ling.Research of Migration of UV Ink Photo-initiators from Paper-plastic Composite Packaging Materials[D].Wuxi:Jiangnan University,2009.
[10]黄秀玲,王志伟.UV墨光引发剂在迁移实验条件下的稳定性[J].包装工程,2008,29(5):8—10.HUANG Xiu-ling,WANG Zhi-wei.Stability of Photo-initiators in UV Ink under the Condition of Migration[J].Packaging Engineering,2008,29(5):8—10.
[11]黄秀玲,王志伟,胡长鹰,等.毛细管气相色谱法分析UV墨中光引发剂Irgacure-184和Irgacure-651[J].包装工程,2008,29(10):96—98.HUANG Xiu-ling,WANG Zhi-wei,HU Chang-ying,et al.Analysis of Photo-initiators Irgacure-184 and Irgacure-651in UV Ink by Capillary Gas Chromatography[J].Packaging Engineering,2008,29(10):96—98.
[12]肖少军,张钦发,向红,等.热力学数学模型对塑料中化学物向食品模拟液中迁移平衡时分配系数的预测研究[J].食品安全质量检测学报,2014,5(6):1746—1750.XIAO Shao-jun,ZHANG Qin-fa,XIANG Hong,et al.Study of Predicting Equilibrium Partition Coefficient of Migrants in Food Simulants from Plastic by Thermodynamic Mathematical Modeling[J].Journal of Food Safety and Quality,2014,5(6):1746—1750.
[13]HANSEN C M.Hansen Solubility Parameters-A User′s Handbook[M].New York:CRC Press,2000.
[14]柳玉堂.溶解度参数[J].武汉化工,1994(3):1—21.LIU Yu-tang.Solubility Parameters[J].Wuhan Chemical,1994(3):1—21.
[15]TEHRANY E A,FOURNIER F,DESOBRY S.Simple Method to Calculate Partition Coefficient of Migrant in Food Simulant/Polymer System[J].Journal of Food Engineering,2006,77(1):135—139.
[16]ELMIRA A T,STEPHANE D.Partition Coefficient of Migrants in Food Simulants/Polymers Systems[J].Food Chemistry,2007(101):1714—1718.
[17]ELMIRA A T,CHARBEL M,STEPHANE D.Determination of Partition Coefficient of Migrants in Food Simulants by the PRV Method[J].Food Chemistry,2007(105):1571—1577.