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:	167
	Name:	butanal
	Description:
	Labels:	Training
	CAS:	123-72-8
	InChi Code:	InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3

Properties

PBT_Index: PBT Index i

Value	Source or prediction
-1.63	experimental value
-1.41	Eq1: Full Model (Training set)

Links to External Resources

Link	Resource description
DTXSID8021513	US EPA CompTox Dashboard