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:	177
	Name:	4-Bromophenol
	Description:
	Labels:	Validation
	CAS:	106-41-2
	InChi Code:	InChI=1/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.4	experimental value
1.82	Eq1: Best externally predictive model (Validation set)
1.92	Eq2: Full model, including all data (Training set)
2.41	Tab2-9: Correlation with logKow (Validation set)
1.49	Tab2-10: Correlation with logSw (Validation set)
2.69	Tab2-11: logKow and aromaticity (Validation set)
1.74	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID3051543	US EPA CompTox Dashboard