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:	49
	Name:	Methyl bromide
	Description:
	Labels:	Training
	CAS:	74-83-9
	InChi Code:	InChI=1/CH3Br/c1-2/h1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.3	experimental value
0.29	Eq1: Best externally predictive model (Training set)
0.57	Eq2: Full model, including all data (Training set)
1.55	Tab2-9: Correlation with logKow (Training set)
1.48	Tab2-10: Correlation with logSw (Training set)
1.28	Tab2-11: logKow and aromaticity (Training set)
1.29	Tab2-12: logSw and aromaticity (Training set)

Links to External Resources

Link	Resource description
DTXSID8020832	US EPA CompTox Dashboard