Acmella oleracea (L) R. K. Jansen Reproductive Toxicity in Zebrafish: An In Vivo and In Silico Assessment

Table 4

Toxicity results according to the software Derek.

Metabolites	Toxicity Prediction Alert; (Lhasa prediction)	Toxicophoric Group	Toxicity Alert
Spilanthol	Skin sensitization in human	alpha, beta-Unsaturated amide or precursor	Plausible
M1, M5, M9, M11,; M18, M25,; M26 e M30	Skin sensitization in human	alpha, beta-Unsaturated amide or precursor	Plausible
M3	Chromosome damage in vitro in human	alpha, beta-Unsaturated ketone	Equivocal
	Skin sensitization in human	alpha, beta-Unsaturated ketone or precursor; alpha, beta-Unsaturated amide or precursor	Plausible
M6	Carcinogenicity in human	alpha, beta-Unsaturated aldehyde, ketone or imine	Plausible
	Chromosome damage in vitro in human	alpha, beta-Unsaturated ketone	Equivocal
	Skin sensitization in human	alpha, beta-Unsaturated amide or precursor	Plausible
	Skin sensitization in human	alpha, beta-Unsaturated ketone or precursor; alpha, beta-Unsaturated amide or precursor	Plausible
M7, M8, and M16	Carcinogenicity in human	Epoxide	Plausible
	Chromosome damage in vitro in human
	Chromosome damage in vivo in human
	Developmental toxicity in human
	Irritation (of the eye) in human
	Irritation (of the skin) in human
	Skin sensitization in human	Epoxide; alpha, beta-Unsaturated amide or precursor
M19	Carcinogenicity in human	alpha, beta-Unsaturated amide, nitrile or nitro compound	Equivocal
	Skin sensitization in human	alpha, beta-Unsaturated amide or precursor	Plausible
M28, M31	Carcinogenicity in human	alpha, beta-Unsaturated aldehyde, ketone or imine	Plausible
	Chromosome damage in vitro in human	alpha, beta-Unsaturated ketone	Equivocal
	Skin sensitization in human	alpha, beta-Unsaturated ketone or precursor; alpha, beta-Unsaturated amide or precursor	Plausible
M32	Skin sensitization in human	Aldehyde; alpha, beta-Unsaturated amide or precursor	Plausible
M33	Carcinogenicity in human	alpha, beta-Unsaturated aldehyde, ketone or imine	Plausible
	Irritation (of the eye) in human	alpha, beta-Unsaturated aldehyde
	Irritation (of the respiratory tract) in human
	Irritation (of the skin) in human
	Skin sensitization in human	alpha, beta-Unsaturated aldehyde or precursor; alpha, beta-Unsaturated amide or precursor
M36	Carcinogenicity in human	alpha, beta-Unsaturated amide, nitrile or nitro compound	Equivocal