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:	143
	Name:	Trinitrobenzol
	Description:	SciFinder:1,3,5-Trinitrobenzene
	Labels:	Validation
	CAS:	99-35-4
	InChi Code:	InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.3	experimental value
2.03	Eq1: Best externally predictive model (Validation set)
2.24	Eq2: Full model, including all data (Training set)
1.54	Tab2-9: Correlation with logKow (Validation set)
2.44	Tab2-10: Correlation with logSw (Validation set)
1.59	Tab2-11: logKow and aromaticity (Validation set)
2.44	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID6021406	US EPA CompTox Dashboard