Gramatica, P.; Giani, E.; Papa, E. Statistical external validation and consensus modeling: A QSPR case study for Koc prediction. J. Mol. Graph. Model. 2007, 25, 6, 755–766.

Compound

	ID:	220
	Name:	2,4,6-Trinitrotoluene
	Description:
	Labels:	Validation
	CAS:	118-96-7
	InChi Code:	InChI=1/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.7	experimental value
2.16	Eq1: Best externally predictive model (Validation set)
2.33	Eq2: Full model, including all data (Training set)
1.8	Tab2-9: Correlation with logKow (Validation set)
2.62	Tab2-10: Correlation with logSw (Validation set)
1.82	Tab2-11: logKow and aromaticity (Validation set)
2.59	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID7024372	US EPA CompTox Dashboard