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:	42
	Name:	1-Pentanol
	Description:
	Labels:	Validation
	CAS:	71-41-0
	InChi Code:	InChI=1/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
0.7	experimental value
0.86	Eq1: Best externally predictive model (Validation set)
0.92	Eq2: Full model, including all data (Training set)
1.78	Tab2-9: Correlation with logKow (Validation set)
1.39	Tab2-10: Correlation with logSw (Validation set)
1.5	Tab2-11: logKow and aromaticity (Validation set)
1.21	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID6021741	US EPA CompTox Dashboard