PDF(Pubmed)
Abstract：
Oxidative stress makes it difficult to preserve food and negatively affect the applicability of polymeric packaging. It is typically caused by an excess of free radicals, and it is dangerous to human health, resulting in the onset and development of diseases. The antioxidant ability and activity of ethylenediaminetetraacetic acid (EDTA) and Irganox (Irg) as synthetic antioxidant additives were studied. Three different antioxidant mechanisms were considered and compared by calculating bond dissociation enthalpy (BDE), ionization potential (IP), proton dissociation enthalpy (PDE), proton affinity (PA), and electron transfer enthalpy (ETE) values. Two density functional theory (DFT) methods were used, M05-2X and M06-2X with the 6-311++G(2d,2p) basis set in gas phase. Both additives can be used to protect pre-processed food products and polymeric packaging from oxidative stress related material deterioration. By comparing the two studied compounds, it was found that EDTA has a higher antioxidant potential than Irganox. To the best of our knowledge several studies have been carried out to understand the antioxidant potential of various natural and synthetic species, but EDTA and Irganox were not compared and investigated before. These additives can be used to protect pre-processed food products and polymeric packaging and prevent material deterioration caused by oxidative stress.
摘要：
氧化应激使得难以保存食品并对聚合物包装的适用性产生负面影响。它通常是由过量的自由基引起的，这对人类健康是危险的，导致疾病的发生和发展。研究了乙二胺四乙酸（EDTA）和Irganox（Irg）作为合成抗氧化添加剂的抗氧化能力和活性。通过计算键解离焓（BDE），考虑并比较了三种不同的抗氧化机理，电离电位（IP），质子解离焓（PDE），质子亲和力（PA），和电子转移焓(ETE)值。采用两种密度泛函理论(DFT)方法,M05-2X和M06-2X带6-311++G(2d,2p)以气相设置的基准。两种添加剂均可用于保护预处理食品和聚合物包装免受氧化应激相关的材料劣化。通过比较两种研究的化合物，发现EDTA比Irganox具有更高的抗氧化潜力。据我们所知，已经进行了几项研究，以了解各种天然和合成物种的抗氧化潜力，但之前没有对EDTA和Irganox进行比较和研究。这些添加剂可用于保护预处理的食品和聚合物包装，并防止由氧化应激引起的材料劣化。
