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:	131
	Name:	3,4-Dichlorophenol
	Description:
	Labels:	Validation
	CAS:	95-77-2
	InChi Code:	InChI=1/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.1	experimental value
2.19	Eq1: Best externally predictive model (Validation set)
2.29	Eq2: Full model, including all data (Training set)
2.87	Tab2-9: Correlation with logKow (Validation set)
1.59	Tab2-10: Correlation with logSw (Validation set)
3.05	Tab2-11: logKow and aromaticity (Validation set)
1.79	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID7025005	US EPA CompTox Dashboard