Gramatica, P.; Chirico, N.; Papa, E.; Cassani, S.; Kovarich, S. QSARINS: A new software for the development, analysis, and validation of QSAR MLR models. Journal of Computational Chemistry 2013, 34, 2121–2132.

Compound

	ID:	127
	Name:	1-methyl-2,4-dinitrobenzene
	Description:	Molfile has been corrected for the nitro group(s).
	Labels:	Training
	CAS:	121-14-2
	InChi Code:	InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3

Properties

PBT_Index: PBT Index i

Value	Source or prediction
-0.35	experimental value
0.097	Eq1: Full model (Training set)
0.036	Eq2: Split model (Training set)

Links to External Resources

Link	Resource description
DTXSID0020529	US EPA CompTox Dashboard