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:	468
	Name:	3-(3,4-Dichlorophenyl)-1-methylurea
	Description:
	Labels:	Validation
	CAS:	3567-62-2
	InChi Code:	InChI=1/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)/f/h11-12H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.5	experimental value
2.24	Eq1: Best externally predictive model (Validation set)
2.35	Eq2: Full model, including all data (Training set)
2.63	Tab2-9: Correlation with logKow (Validation set)
2.66	Tab2-10: Correlation with logSw (Validation set)
2.67	Tab2-11: logKow and aromaticity (Validation set)
2.69	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID3042180	US EPA CompTox Dashboard