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:	634
	Name:	3-Methyl-4-bromophenylurea
	Description:
	Labels:	Validation
	CAS:	78508-46-0
	InChi Code:	InChI=1/C8H9BrN2O/c1-5-4-6(11-8(10)12)2-3-7(5)9/h2-4H,1H3,(H3,10,11,12)/f/h11H,10H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.4	experimental value
2.04	Eq1: Best externally predictive model (Validation set)
2.15	Eq2: Full model, including all data (Training set)
2.35	Tab2-9: Correlation with logKow (Validation set)
2.48	Tab2-10: Correlation with logSw (Validation set)
2.43	Tab2-11: logKow and aromaticity (Validation set)
2.54	Tab2-12: logSw and aromaticity (Validation set)