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:	172
	Name:	4-Bromoacetanilide
	Description:
	Labels:	Validation
	CAS:	103-88-8
	InChi Code:	InChI=1/C8H8BrNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)/f/h10H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2	experimental value
2.06	Eq1: Best externally predictive model (Validation set)
2.15	Eq2: Full model, including all data (Training set)
2.23	Tab2-9: Correlation with logKow (Validation set)
2.34	Tab2-10: Correlation with logSw (Validation set)
2.35	Tab2-11: logKow and aromaticity (Validation set)
2.43	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID6059283	US EPA CompTox Dashboard