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:	504
	Name:	Ancymidol
	Description:
	Labels:	Validation
	CAS:	12771-68-5
	InChi Code:	InChI=1/C15H16N2O2/c1-19-14-6-4-12(5-7-14)15(18,11-2-3-11)13-8-16-10-17-9-13/h4-11,18H,2-3H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.1	experimental value
2.68	Eq1: Best externally predictive model (Validation set)
2.74	Eq2: Full model, including all data (Training set)
1.99	Tab2-9: Correlation with logKow (Validation set)
2.23	Tab2-10: Correlation with logSw (Validation set)
2.15	Tab2-11: logKow and aromaticity (Validation set)
2.34	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID2034338	US EPA CompTox Dashboard