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:	375
	Name:	2,3,5-Trichlorophenol
	Description:
	Labels:	Validation
	CAS:	933-78-8
	InChi Code:	InChI=1/C6H3Cl3O/c7-3-1-4(8)6(9)5(10)2-3/h1-2,10H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.6	experimental value
2.48	Eq1: Best externally predictive model (Validation set)
2.57	Eq2: Full model, including all data (Training set)
2.62	Tab2-9: Correlation with logKow (Validation set)
2.71	Tab2-10: Correlation with logSw (Validation set)
2.76	Tab2-11: logKow and aromaticity (Validation set)
2.81	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID0026208	US EPA CompTox Dashboard