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:	418
	Name:	Vernolate
	Description:
	Labels:	Validation
	CAS:	1929-77-7
	InChi Code:	InChI=1/C10H21NOS/c1-4-7-11(8-5-2)10(12)13-9-6-3/h4-9H2,1-3H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.4	experimental value
1.94	Eq1: Best externally predictive model (Validation set)
1.94	Eq2: Full model, including all data (Training set)
3.19	Tab2-9: Correlation with logKow (Validation set)
2.71	Tab2-10: Correlation with logSw (Validation set)
2.83	Tab2-11: logKow and aromaticity (Validation set)
2.46	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID7024376	US EPA CompTox Dashboard