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:	234
	Name:	Simazine
	Description:
	Labels:	Validation
	CAS:	122-34-9
	InChi Code:	InChI=1/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)/f/h9-10H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.1	experimental value
2.09	Eq1: Best externally predictive model (Validation set)
2.22	Eq2: Full model, including all data (Training set)
2.16	Tab2-9: Correlation with logKow (Validation set)
3.35	Tab2-10: Correlation with logSw (Validation set)
2.22	Tab2-11: logKow and aromaticity (Validation set)
3.34	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID4021268	US EPA CompTox Dashboard