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:	484
	Name:	Terbuthylazine
	Description:
	Labels:	Validation
	CAS:	5915-41-3
	InChi Code:	InChI=1/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)/f/h11,15H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.3	experimental value
2.51	Eq1: Best externally predictive model (Validation set)
2.61	Eq2: Full model, including all data (Training set)
2.7	Tab2-9: Correlation with logKow (Validation set)
3.27	Tab2-10: Correlation with logSw (Validation set)
2.69	Tab2-11: logKow and aromaticity (Validation set)
3.23	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID4027608	US EPA CompTox Dashboard