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:	446
	Name:	3,4-Dichlorophenylurea
	Description:
	Labels:	Validation
	CAS:	2327-02-8
	InChi Code:	InChI=1/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)/f/h11H,10H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.5	experimental value
2.2	Eq1: Best externally predictive model (Validation set)
2.33	Eq2: Full model, including all data (Training set)
2.44	Tab2-9: Correlation with logKow (Validation set)
2.48	Tab2-10: Correlation with logSw (Validation set)
2.52	Tab2-11: logKow and aromaticity (Validation set)
2.54	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID2041468	US EPA CompTox Dashboard