Papa, E.; Gramatica, P. QSPR as a support for the EU REACH regulation and rational design of environmentally safer chemicals: PBT identification from molecular structure. Green Chem. 2010, 12, 836-843.

Compound

	ID:	135
	Name:	2-heptanone
	Description:
	Labels:	Training
	CAS:	110-43-0
	InChi Code:	InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3

Properties

PBT_Index: PBT Index i

Value	Source or prediction
-0.95	experimental value
-1.48	Eq1: Full Model (Training set)

Links to External Resources

Link	Resource description
DTXSID5021916	US EPA CompTox Dashboard