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:	552
	Name:	Triforine
	Description:
	Labels:	Training
	CAS:	26644-46-2
	InChi Code:	InChI=1/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22)/f/h17-18H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.8	experimental value
3.35	Eq1: Best externally predictive model (Training set)
3.45	Eq2: Full model, including all data (Training set)
2.16	Tab2-9: Correlation with logKow (Training set)
2.97	Tab2-10: Correlation with logSw (Training set)
1.84	Tab2-11: logKow and aromaticity (Training set)
2.7	Tab2-12: logSw and aromaticity (Training set)

Links to External Resources

Link	Resource description
DTXSID5032654	US EPA CompTox Dashboard