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:	144
	Name:	3,4-Dichloronitrobenzene
	Description:
	Labels:	Training
	CAS:	99-54-7
	InChi Code:	InChI=1/C6H3Cl2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.5	experimental value
2.45	Eq1: Best externally predictive model (Training set)
2.59	Eq2: Full model, including all data (Training set)
2.74	Tab2-9: Correlation with logKow (Training set)
2.63	Tab2-10: Correlation with logSw (Training set)
2.84	Tab2-11: logKow and aromaticity (Training set)
2.71	Tab2-12: logSw and aromaticity (Training set)

Links to External Resources

Link	Resource description
DTXSID8024999	US EPA CompTox Dashboard