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:	41
	Name:	1-Butanol
	Description:
	Labels:	Training
	CAS:	71-36-3
	InChi Code:	InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
0.5	experimental value
0.57	Eq1: Best externally predictive model (Training set)
0.64	Eq2: Full model, including all data (Training set)
1.38	Tab2-9: Correlation with logKow (Training set)
1.15	Tab2-10: Correlation with logSw (Training set)
1.13	Tab2-11: logKow and aromaticity (Training set)
0.99	Tab2-12: logSw and aromaticity (Training set)

Links to External Resources

Link	Resource description
DTXSID1021740	US EPA CompTox Dashboard