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:	182
	Name:	4-Chlorophenol
	Description:
	Labels:	Validation
	CAS:	106-48-9
	InChi Code:	InChI=1/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.9	experimental value
1.83	Eq1: Best externally predictive model (Validation set)
1.93	Eq2: Full model, including all data (Training set)
2.29	Tab2-9: Correlation with logKow (Validation set)
1.36	Tab2-10: Correlation with logSw (Validation set)
2.57	Tab2-11: logKow and aromaticity (Validation set)
1.62	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID1021871	US EPA CompTox Dashboard