PBAT is biodegradable but what about the toxicity of its biodegradation products?
1,4-Butanediol
Adipic acid
TBT
TBTBT
TPA
Terephthalic acid
Journal
Journal of molecular modeling
ISSN: 0948-5023
Titre abrégé: J Mol Model
Pays: Germany
ID NLM: 9806569
Informations de publication
Date de publication:
18 Jul 2024
18 Jul 2024
Historique:
received:
14
04
2024
accepted:
05
07
2024
medline:
18
7
2024
pubmed:
18
7
2024
entrez:
18
7
2024
Statut:
epublish
Résumé
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 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.
Identifiants
pubmed: 39023540
doi: 10.1007/s00894-024-06066-0
pii: 10.1007/s00894-024-06066-0
doi:
Substances chimiques
Polyesters
0
poly(butylene adipate-co-butylene terephthalate)
0
Biodegradable Plastics
0
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
273Subventions
Organisme : DGTIC -UNAM
ID : LANCAD-UNAM-DGTIC-141
Organisme : DGTIC -UNAM
ID : LANCAD-UNAM-DGTIC-141
Organisme : DGTIC -UNAM
ID : LANCAD-UNAM-DGTIC-141
Organisme : DGTIC -UNAM
ID : LANCAD-UNAM-DGTIC-141
Organisme : DGTIC -UNAM
ID : LANCAD-UNAM-DGTIC-141
Organisme : DGTIC -UNAM
ID : LANCAD-UNAM-DGTIC-141
Informations de copyright
© 2024. The Author(s).
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