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:	207
	Name:	1-Dodecanol
	Description:
	Labels:	Validation
	CAS:	112-53-8
	InChi Code:	InChI=1/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.5	experimental value
2.73	Eq1: Best externally predictive model (Validation set)
2.67	Eq2: Full model, including all data (Training set)
3.98	Tab2-9: Correlation with logKow (Validation set)
3.45	Tab2-10: Correlation with logSw (Validation set)
3.58	Tab2-11: logKow and aromaticity (Validation set)
3.17	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID5026918	US EPA CompTox Dashboard