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:	534
	Name:	Cyanazine
	Description:
	Labels:	Validation
	CAS:	21725-46-2
	InChi Code:	InChI=1/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)/f/h12,16H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.3	experimental value
2.12	Eq1: Best externally predictive model (Validation set)
2.25	Eq2: Full model, including all data (Training set)
2.18	Tab2-9: Correlation with logKow (Validation set)
2.55	Tab2-10: Correlation with logSw (Validation set)
2.18	Tab2-11: logKow and aromaticity (Validation set)
2.53	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID1023990	US EPA CompTox Dashboard