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:	410
	Name:	Atrazine
	Description:
	Labels:	Validation
	CAS:	1912-24-9
	InChi Code:	InChI=1/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)/f/h10-11H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.2	experimental value
2.3	Eq1: Best externally predictive model (Validation set)
2.42	Eq2: Full model, including all data (Training set)
2.42	Tab2-9: Correlation with logKow (Validation set)
2.93	Tab2-10: Correlation with logSw (Validation set)
2.45	Tab2-11: logKow and aromaticity (Validation set)
2.92	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID9020112	US EPA CompTox Dashboard