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:	514
	Name:	Phenmedipham
	Description:
	Labels:	Training
	CAS:	13684-63-4
	InChi Code:	InChI=1/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)/f/h17-18H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.4	experimental value
2.78	Eq1: Best externally predictive model (Training set)
2.9	Eq2: Full model, including all data (Training set)
3.03	Tab2-9: Correlation with logKow (Training set)
3.41	Tab2-10: Correlation with logSw (Training set)
3.09	Tab2-11: logKow and aromaticity (Training set)
3.43	Tab2-12: logSw and aromaticity (Training set)

Links to External Resources

Link	Resource description
DTXSID1024255	US EPA CompTox Dashboard