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:	406
	Name:	Chlornitrofen
	Description:
	Labels:	Training
	CAS:	1836-77-7
	InChi Code:	InChI=1/C12H6Cl3NO3/c13-7-5-10(14)12(11(15)6-7)19-9-3-1-8(2-4-9)16(17)18/h1-6H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.9	experimental value
3.83	Eq1: Best externally predictive model (Training set)
3.91	Eq2: Full model, including all data (Training set)
3.88	Tab2-9: Correlation with logKow (Training set)
3.85	Tab2-10: Correlation with logSw (Training set)
3.96	Tab2-11: logKow and aromaticity (Training set)
3.89	Tab2-12: logSw and aromaticity (Training set)

Links to External Resources

Link	Resource description
DTXSID0041775	US EPA CompTox Dashboard