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:	291
	Name:	Isocil
	Description:
	Labels:	Validation
	CAS:	314-42-1
	InChi Code:	InChI=1/C8H11BrN2O2/c1-4(2)11-7(12)6(9)5(3)10-8(11)13/h4H,1-3H3,(H,10,13)/f/h10H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.1	experimental value
1.62	Eq1: Best externally predictive model (Validation set)
1.74	Eq2: Full model, including all data (Training set)
2.32	Tab2-9: Correlation with logKow (Validation set)
1.94	Tab2-10: Correlation with logSw (Validation set)
2.01	Tab2-11: logKow and aromaticity (Validation set)
1.74	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID2042064	US EPA CompTox Dashboard