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DOI 10.1007/s00894-024-06066-0

Медицинская библиотека · Journal of molecular modeling · 2024

PBAT is biodegradable but what about the toxicity of its biodegradation products?

Martínez Ana, Perez-Sanchez Emiliano, Caballero Alexis, Ramírez Rodrigo, Quevedo Esperanza, Salvador-García Diana

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Аннотация

CONTEXT: 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.

Для цитирования: Martínez Ana, Perez-Sanchez Emiliano, Caballero Alexis, Ramírez Rodrigo, Quevedo Esperanza, Salvador-García Diana. PBAT is biodegradable but what about the toxicity of its biodegradation products?. Journal of molecular modeling. 2024. DOI: 10.1007/s00894-024-06066-0.

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