What is the in silico toxicity profile of the photodegradation product (2Z,4Z)-5-nitropenta-2,4-dienoic acid (NPDA)?

Label:chem

Topic
The potential toxicity of the photodegradation product NPDA was assessed using computational methods to predict its hazard classification according to ICH M7 guidelines.

From: "Photodegradation of the antibacterial, antifungal and antiprotozoal drug candidate 2-(2-nitrovinyl) furan (G-0) in solid inclusion complexes with β-cyclodextrin derivatives: Characterization by NMR Spectroscopy and In Silico Toxicity Screening", European Journal of Pharmaceutical Sciences
Answer
The in silico toxicity screening indicated that NPDA is non-mutagenic and non-carcinogenic. However, it was predicted to have potential skin irritation effects. The compound was classified as Class 4 according to the ICH M7 guidelines, indicating that it has structural alerts present in the drug substance and should be treated as a non-mutagenic impurity.
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