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:	412
	Name:	Trietazine
	Description:
	Labels:	Validation
	CAS:	1912-26-1
	InChi Code:	InChI=1/C9H16ClN5/c1-4-11-8-12-7(10)13-9(14-8)15(5-2)6-3/h4-6H2,1-3H3,(H,11,12,13,14)/f/h11H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.8	experimental value
2.48	Eq1: Best externally predictive model (Validation set)
2.58	Eq2: Full model, including all data (Training set)
2.88	Tab2-9: Correlation with logKow (Validation set)
3.06	Tab2-10: Correlation with logSw (Validation set)
2.85	Tab2-11: logKow and aromaticity (Validation set)
3.03	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID2042488	US EPA CompTox Dashboard