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- W4367397380 endingPage "131541" @default.
- W4367397380 startingPage "131541" @default.
- W4367397380 abstract "Aromatic amines, one of the most widely used low-cost antioxidants in rubbers, have been regarded as pollutants with human health concerns. To overcome this problem, this study developed a systematic molecular design, screening, and performance evaluation method to design functionally improved, environmentally friendly and synthesizable aromatic amine alternatives for the first time. Nine of 33 designed aromatic amine derivatives have improved antioxidant property (lower bond dissociation energy of N-H), and their environmental and bladder carcinogenicity impacts were evaluated through toxicokinetic model and molecular dynamics simulation. The environmental fate of the designed AAs-11–8, AAs-11–16, and AAs-12–2 after antioxidation (i.e., peroxyl radicals (ROO·), hydroxyl radicals (HO·), superoxide anion radicals (O2·-) and ozonation reaction) was also analyzed. Results showed that the by-products of AAs-11–8 and AAs-12–2 have less toxicity after antioxidation. In addition, human bladder carcinogenicity of the screened alternatives was also evaluated through adverse outcome pathway. The carcinogenic mechanisms were analyzed and verified through amino acid residue distribution characteristics, 3D-QSAR and 2D-QSAR models. AAs-12–2, with high antioxidation property, low environmental impacts and carcinogenicity, was screened as the optimum alternative for 3,5-Dimethylbenzenamine. This study provided theoretical support for designing environmentally friendly and functionally improved aromatic amine alternatives from toxicity evaluation and mechanism analysis." @default.
- W4367397380 created "2023-04-30" @default.
- W4367397380 creator A5014787907 @default.
- W4367397380 creator A5018073672 @default.
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- W4367397380 creator A5039189887 @default.
- W4367397380 creator A5043517576 @default.
- W4367397380 creator A5054063293 @default.
- W4367397380 creator A5090179532 @default.
- W4367397380 date "2023-07-01" @default.
- W4367397380 modified "2023-09-29" @default.
- W4367397380 title "Innovative screening for functional improved aromatic amine derivatives: Toxicokinetics, free radical oxidation pathway and carcinogenic adverse outcome pathway" @default.
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