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:	566
	Name:	Isopropalin
	Description:
	Labels:	Validation
	CAS:	33820-53-0
	InChi Code:	InChI=1/C15H23N3O4/c1-5-7-16(8-6-2)15-13(17(19)20)9-12(11(3)4)10-14(15)18(21)22/h9-11H,5-8H2,1-4H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
4	experimental value
3.14	Eq1: Best externally predictive model (Validation set)
3.19	Eq2: Full model, including all data (Training set)
4.4	Tab2-9: Correlation with logKow (Validation set)
4.31	Tab2-10: Correlation with logSw (Validation set)
4.18	Tab2-11: logKow and aromaticity (Validation set)
4.14	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID8024157	US EPA CompTox Dashboard