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:	431
	Name:	3-Chlorobiphenyl
	Description:
	Labels:	Validation
	CAS:	2051-61-8
	InChi Code:	InChI=1/C12H9Cl/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
4.4	experimental value
3.67	Eq1: Best externally predictive model (Validation set)
3.65	Eq2: Full model, including all data (Training set)
3.64	Tab2-9: Correlation with logKow (Validation set)
3.47	Tab2-10: Correlation with logSw (Validation set)
3.93	Tab2-11: logKow and aromaticity (Validation set)
3.69	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID1040299	US EPA CompTox Dashboard