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:	513
	Name:	Desmedipham
	Description:
	Labels:	Validation
	CAS:	13684-56-5
	InChi Code:	InChI=1/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19)/f/h17-18H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.2	experimental value
2.81	Eq1: Best externally predictive model (Validation set)
2.9	Eq2: Full model, including all data (Training set)
2.91	Tab2-9: Correlation with logKow (Validation set)
3.31	Tab2-10: Correlation with logSw (Validation set)
2.97	Tab2-11: logKow and aromaticity (Validation set)
3.34	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID0034518	US EPA CompTox Dashboard