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:	19
	Name:	2,3,4,6-Tetrachlorophenol
	Description:
	Labels:	Validation
	CAS:	58-90-2
	InChi Code:	InChI=1/C6H2Cl4O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.4	experimental value
2.75	Eq1: Best externally predictive model (Validation set)
2.84	Eq2: Full model, including all data (Training set)
3.56	Tab2-9: Correlation with logKow (Validation set)
3.03	Tab2-10: Correlation with logSw (Validation set)
3.61	Tab2-11: logKow and aromaticity (Validation set)
3.09	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID9021716	US EPA CompTox Dashboard