整合密度泛函理论和化学电离质谱技术评估食品包装中的二苯甲酮衍生物:对提高食品质量和安全的影响。

IF 1.9 3区 化学 Q3 BIOCHEMICAL RESEARCH METHODS
Manjeet Bhatia
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引用次数: 0

摘要

二苯甲酮及相关衍生物被广泛用作食品包装的光引发剂,用紫外线(UV)固化纸板和纸张上的油墨或油漆。然而,人们担心它们迁移到食品中会对健康造成潜在风险。了解二苯甲酮及其衍生物的物理和化学特性,对于使用化学电离质谱法(CI-MS)对其进行定量和分析具有重要作用。这些参数是利用高斯代码实现的 B3LYP/6-311++** 密度泛函理论(DFT)进行评估的。离子分子化学通过选择试剂离子、反应能量和动力学、热力学稳定性以及分子的反应性来促进通过 CI-MS 技术识别和定量挥发性有机化合物。除了从 NH4 + 到 2-羟基-4-甲氧基二苯甲酮和 2,3,4-三羟基二苯甲酮的内热质子转移外,所研究的 VOC 预计会从 H3 O+、NH4 +、NO+ 和 O2 + 离子发生放热反应。这些化合物的质子亲和力低于 NH3,质子化形式最不稳定。DFT 计算的特性为开发可靠、准确的方法来检测和测量包装材料和食品中是否存在二苯甲酮及其衍生物奠定了基础。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Integrating density functional theory and chemical ionization mass spectrometry techniques to assess benzophenone derivatives in food packaging: implications for enhancing food quality and safety

Benzophenone and related derivatives are widely used as photoinitiators for food packaging to cure inks or lacquers with ultraviolet (UV) light on cardboard and paper. However, there are concerns about the potential health risks of their migration into food. Knowing the physical and chemical properties of benzophenone and its derivatives could play a significant role in their quantification and analysis using chemical ionization mass spectrometry (CI-MS) methods. These parameters are evaluated using B3LYP/6-311++** density functional theory (DFT) implemented on Gaussian code. Ion–molecule chemistry through the selection of reagent ions, reaction energetics and kinetics, thermodynamic stability, and reactivity of molecules deemed to foster VOC identification and quantification via CI-MS techniques. The VOCs under study are expected to undergo exothermic reactions from H3O+, NH4+, NO+, and O2+ ions, except endothermic proton transfer from NH4+ to 2-hydroxy-4-methoxybenzophenone and 2,3,4-trihydroxy benzophenone. These compounds possess less proton affinities than NH3 and are least stable in their protonated forms. The DFT computed properties provide the basis for developing reliable and accurate methods to detect and measure the presence of benzophenone and its derivatives in packaging materials and food products.

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来源期刊
Journal of Mass Spectrometry
Journal of Mass Spectrometry 化学-光谱学
CiteScore
5.10
自引率
0.00%
发文量
84
审稿时长
1.5 months
期刊介绍: The Journal of Mass Spectrometry publishes papers on a broad range of topics of interest to scientists working in both fundamental and applied areas involving the study of gaseous ions. The aim of JMS is to serve the scientific community with information provided and arranged to help senior investigators to better stay abreast of new discoveries and studies in their own field, to make them aware of events and developments in associated fields, and to provide students and newcomers the basic tools with which to learn fundamental and applied aspects of mass spectrometry.
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