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:	91
	Name:	2,4,6-Trichlorophenol
	Description:
	Labels:	Validation
	CAS:	88-06-2
	InChi Code:	InChI=1/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3	experimental value
2.47	Eq1: Best externally predictive model (Validation set)
2.57	Eq2: Full model, including all data (Training set)
3.09	Tab2-9: Correlation with logKow (Validation set)
2.18	Tab2-10: Correlation with logSw (Validation set)
3.21	Tab2-11: logKow and aromaticity (Validation set)
2.31	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID5021386	US EPA CompTox Dashboard