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:	422
	Name:	4-Bromophenylurea
	Description:
	Labels:	Validation
	CAS:	1967-25-5
	InChi Code:	InChI=1/C7H7BrN2O/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)/f/h10H,9H2

Properties

logKoc: logarithm of soil sorption coefficient i

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