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:	164
	Name:	Ethyl-N-phenylcarbamate
	Description:
	Labels:	Validation
	CAS:	101-99-5
	InChi Code:	InChI=1/C9H11NO2/c1-2-12-9(11)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,11)/f/h10H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.8	experimental value
1.79	Eq1: Best externally predictive model (Validation set)
1.87	Eq2: Full model, including all data (Training set)
2.23	Tab2-9: Correlation with logKow (Validation set)
2.21	Tab2-10: Correlation with logSw (Validation set)
2.32	Tab2-11: logKow and aromaticity (Validation set)
2.28	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID0059243	US EPA CompTox Dashboard