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:	454
	Name:	4,5,6-Trichloroguaiacol
	Description:
	Labels:	Validation
	CAS:	2668-24-8
	InChi Code:	InChI=1S/C7H5Cl3O2/c1-12-4-2-3(8)5(9)6(10)7(4)11/h2,11H,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.9	experimental value
2.55	Eq1: Best externally predictive model (Validation set)
2.65	Eq2: Full model, including all data (Training set)
2.78	Tab2-9: Correlation with logKow (Validation set)
3.05	Tab2-10: Correlation with logSw (Validation set)
2.84	Tab2-11: logKow and aromaticity (Validation set)
3.08	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID00858745	US EPA CompTox Dashboard