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:	125
	Name:	phenol
	Description:
	Labels:	Training
	CAS:	108-95-2
	InChi Code:	InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H

Properties

PBT_Index: PBT Index i

Value	Source or prediction
-0.86	experimental value
-0.73	Eq1: Full Model (Training set)

Links to External Resources

Link	Resource description
DTXSID5021124	US EPA CompTox Dashboard