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:	405
	Name:	Nitrofen
	Description:
	Labels:	Validation
	CAS:	1836-75-5
	InChi Code:	InChI=1/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.7	experimental value
3.58	Eq1: Best externally predictive model (Validation set)
3.66	Eq2: Full model, including all data (Training set)
3.68	Tab2-9: Correlation with logKow (Validation set)
3.78	Tab2-10: Correlation with logSw (Validation set)
3.79	Tab2-11: logKow and aromaticity (Validation set)
3.85	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID7020970	US EPA CompTox Dashboard