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:	333
	Name:	3,4,5-Trichlorophenol
	Description:
	Labels:	Validation
	CAS:	609-19-8
	InChi Code:	InChI=1/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.6	experimental value
2.51	Eq1: Best externally predictive model (Validation set)
2.6	Eq2: Full model, including all data (Training set)
3.37	Tab2-9: Correlation with logKow (Validation set)
2.78	Tab2-10: Correlation with logSw (Validation set)
3.47	Tab2-11: logKow and aromaticity (Validation set)
2.88	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID4026212	US EPA CompTox Dashboard