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:	439
	Name:	Molinate
	Description:
	Labels:	Validation
	CAS:	2212-67-1
	InChi Code:	InChI=1/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.9	experimental value
1.83	Eq1: Best externally predictive model (Validation set)
1.86	Eq2: Full model, including all data (Training set)
2.8	Tab2-9: Correlation with logKow (Validation set)
2.13	Tab2-10: Correlation with logSw (Validation set)
2.46	Tab2-11: logKow and aromaticity (Validation set)
1.92	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID6024206	US EPA CompTox Dashboard