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:	e332
	Name:	hemimellitene
	Description:
	Labels:	Validation, 2
	CAS:	526-73-8
	InChi Code:	InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3

Properties

LogBCF: Fish bioconcentration factor as logBCF

Value	Source or prediction
2.31	experimental value
2.0650	Tab2: Multilinear model for diverse chemicals (External validation set 2)
2.0650	Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 2)

Links to External Resources

Link	Resource description
DTXSID8047769	US EPA CompTox Dashboard