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:	437
	Name:	Hydroxyatrazine
	Description:
	Labels:	Validation
	CAS:	2163-68-0
	InChi Code:	InChI=1/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)/f/h9-11H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3	experimental value
1.45	Eq1: Best externally predictive model (Validation set)
1.58	Eq2: Full model, including all data (Training set)
2.1	Tab2-9: Correlation with logKow (Validation set)
3.36	Tab2-10: Correlation with logSw (Validation set)
2.14	Tab2-11: logKow and aromaticity (Validation set)
3.33	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID6037807	US EPA CompTox Dashboard