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:	296
	Name:	Linuron
	Description:
	Labels:	Validation
	CAS:	330-55-2
	InChi Code:	InChI=1/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)/f/h12H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.8	experimental value
2.24	Eq1: Best externally predictive model (Validation set)
2.36	Eq2: Full model, including all data (Training set)
2.79	Tab2-9: Correlation with logKow (Validation set)
2.74	Tab2-10: Correlation with logSw (Validation set)
2.77	Tab2-11: logKow and aromaticity (Validation set)
2.73	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID2024163	US EPA CompTox Dashboard