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塑化剂从包装材料向食品模拟物迁移的实验和理论研究 被引量:2

Experimental and theoretical study on phthalate esters migration from packaging materials to food simulants
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摘要 目的 从实验和量子化学理论计算两方面了解食品包装材料中邻苯二甲酸酯类塑化剂(PAEs)向食品模拟物中的迁移情况。方法 实验方面,运用双面浸泡法对样品进行浸泡,采用气相色谱串联三重四级杆质谱(GCMS/MS)法测定塑化剂向食品模拟物中的迁移量;理论方面,基于B3 LYP-D3/6-31 G理论水平,对塑化剂与模拟物组成的复合物体系进行几何优化以及频率计算,得到稳定的复合物。基于B3LYP/6-311++G(2d,p)理论水平计算塑化剂分别与食品模拟物以及与聚乙烯(PE)塑料模拟物的相互作用能。结果 实验方面:PE的塑料保鲜膜在室温条件下浸泡5 h后,共有DEP、DIBP、DBP和DEHP 4种塑化剂有迁移。理论方面:塑化剂与水和正己烷的相互作用能(-234. 06 kJ/mol、-209. 37 kJ/mol)远大于其与PE的相互作用能(-167. 03 kJ/mol)。结论 实验和理论计算结果均显示塑化剂容易从食品包装材料迁移到食品中。 Objective To study the migration of phthalate esters plasticizers(PAEs)from food packaging materials to food simulators from experimental and quantum chemical theoretical calculations.Methods In the experimental aspect,the sample was soaked by double-sided soaking method,and the migration of PAEs from packaging material to food simulant was determined by gas chromatography tandem triple quadrupole mass spectrometry(GC-MS/MS)method;in the theoretical aspect,based on B3LYP-D3/6-31G theory,geometric optimization and frequency calculation were carried out for the composite of plasticizer and simulant to obtain stable composite.Based on B3LYP/6-311++G(2d,p)theoretical level,the interaction energy of plasticizer with food simulators and polyethylene(PE)plastic simulators was calculated.Results Experimental aspect,after soaking for 5 hours at room temperature,migration happened in 4 PAEs(DEP,DIBP,DBP and DEHP).Theoretical aspect,interaction energy of the PAEs with water and n-hexane(-234.06 kJ/mol,-209.37 kJ/mol)were larger than with PE(-167.03 kJ/mol).Conclusion Both experimental and theoretical results show that plasticizers can easily transfer from food packaging materials to food.
作者 樊继彩 王姝婷 何华丽 任韧 FAN Ji-cai;WANG Shu-ting;HE Hua-li;REN Ren(Hangzhou Municipal Center for Disease Control and Prevention,Hangzhou,Zhejiang 310021,China)
出处 《中国卫生检验杂志》 CAS 2021年第19期2327-2329,2341,共4页 Chinese Journal of Health Laboratory Technology
基金 杭州市科技发展计划项目(20160533B47)。
关键词 塑化剂 迁移 实验 量子化学 Phthalate esters Migration Experiment Quantum chemistry
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