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:	185
	Name:	1,2-Dibromoethane
	Description:
	Labels:	Validation
	CAS:	106-93-4
	InChi Code:	InChI=1/C2H4Br2/c3-1-2-4/h1-2H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.7	experimental value
1.33	Eq1: Best externally predictive model (Validation set)
1.45	Eq2: Full model, including all data (Training set)
2.02	Tab2-9: Correlation with logKow (Validation set)
1.8	Tab2-10: Correlation with logSw (Validation set)
1.73	Tab2-11: logKow and aromaticity (Validation set)
1.6	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID3020415	US EPA CompTox Dashboard