Piir, G.; Sild, S.; Roncaglioni, A.; Benfenati, E.; Maran, U. QSAR model for the prediction of bio-concentration factor using aqueous solubility and descriptors considering various electronic effects. SAR QSAR Environ. Res. 2010, 21, 7-8, 711-729.

Compound

	ID:	e409
	Name:	simetryn
	Description:
	Labels:	Validation, 2
	CAS:	1014-70-6
	InChi Code:	InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)

Properties

LogBCF: Fish bioconcentration factor as logBCF

Value	Source or prediction
0.31	experimental value
0.7573	Tab2: Multilinear model for diverse chemicals (External validation set 2)
0.7573	Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 2)

Links to External Resources

Link	Resource description
DTXSID8037596	US EPA CompTox Dashboard