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:	617
	Name:	Cyromazine
	Description:
	Labels:	Validation
	CAS:	66215-27-8
	InChi Code:	InChI=1/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)/f/h9H,7-8H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.3	experimental value
1.58	Eq1: Best externally predictive model (Validation set)
1.73	Eq2: Full model, including all data (Training set)
0.72	Tab2-9: Correlation with logKow (Validation set)
1.51	Tab2-10: Correlation with logSw (Validation set)
0.87	Tab2-11: logKow and aromaticity (Validation set)
1.6	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID6023999	US EPA CompTox Dashboard