In silico toxicity assessment and trace level quantification of two genotoxic impurities in silodosin using capillary gas chromatography

Journal of Analytical Science and Technology

Table 1 In silico toxicity prediction results for 2-BE and 2-BEM using Derek and Sarah Nexus software’s

Impurity	DEREK prediction	SARAH prediction
2-Bromoethanol (2-BE)	Not performed as 2-BE is already reported to be genotoxic based on salmonella mutagenicity tests (National Toxicology Program USA 2021)
2-Bromoethylmethanesulfonate (2-BEM)	Chromosome damage in vitro in mammal is “PLAUSIBLE”^a Alert matched to 27 Alkylating agent Mutagenicity in vitro in mammal is “PLAUSIBLE”	The compound is predicted to be “POSITIVE”^b with 51% confidence for the “Mutagenicity in vitro” Hypotheses analysis was found to be “POSITIVE” with structure ID# H-680 and H-654

^aAs per DEREK prediction outcome definition, “PLAUSIBLE” indicate that the weight of evidence supports the proposition
^bAs per SARAH prediction outcome definition, “POSITIVE” indicate that the query structure is predicted to be positive in a bacterial reverse mutation assay (Ames test)