PDF(Pubmed)
Abstract：
BACKGROUND: Poly(butylene adipate-co-terephthalate) (PBAT) is a biodegradable plastic. It was introduced to the plastics market in 1998 and since then has been widely used around the world. The main idea of this research is to perform quantum chemical calculations to study the potential toxicity of PBAT and its degradation products. We analyzed the electron transfer capacity to determine its potential toxicity. We found that biodegradable products formed with benzene rings are as good electron acceptors as PBAT and OOH•. Our results indicate that the biodegradation products are potentially as toxic as PBAT. This might explain why biodegradation products alter the photosynthetic system of plants and inhibit their growth. From this and other previous investigations, we can think that biodegradable plastics could represent a potential environmental risk.
METHODS: All DFT computations were performed using the Gaussian16 at M062x/6-311 + g(2d,p) level of theory without symmetry constraints. Electro-donating (ω-) and electro-accepting (ω +) powers were used as response functions.
METHODS: All DFT computations were performed using the Gaussian16 at M062x/6-311 + g(2d,p) level of theory without symmetry constraints. Electro-donating (ω-) and electro-accepting (ω +) powers were used as response functions.
摘要：
背景：聚（己二酸丁二醇酯-共对苯二甲酸酯）（PBAT）是一种可生物降解的塑料。它于1998年被引入塑料市场，此后已在世界各地广泛使用。这项研究的主要思想是进行量子化学计算以研究PBAT及其降解产物的潜在毒性。我们分析了电子转移能力以确定其潜在的毒性。我们发现由苯环形成的可生物降解产物与PBAT和OOH·一样是良好的电子受体。我们的结果表明，生物降解产物可能与PBAT一样有毒。这可以解释为什么生物降解产物会改变植物的光合系统并抑制其生长。从这次和其他以前的调查来看，我们可以认为生物降解塑料可能代表潜在的环境风险。
方法：所有DFT计算均使用Gaussian16在M062x/6-311g（2d，p)没有对称性约束的理论水平。电供体（ω-）和电接受（ω）功率用作响应函数。
方法：所有DFT计算均使用Gaussian16在M062x/6-311g（2d，p)没有对称性约束的理论水平。电供体（ω-）和电接受（ω）功率用作响应函数。
