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:	325
	Name:	3-Chloroacetanilide
	Description:
	Labels:	Validation
	CAS:	588-07-8
	InChi Code:	InChI=1/C8H8ClNO/c1-6(11)10-8-4-2-3-7(9)5-8/h2-5H,1H3,(H,10,11)/f/h10H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.9	experimental value
2.08	Eq1: Best externally predictive model (Validation set)
2.17	Eq2: Full model, including all data (Training set)
2.14	Tab2-9: Correlation with logKow (Validation set)
2.15	Tab2-10: Correlation with logSw (Validation set)
2.27	Tab2-11: logKow and aromaticity (Validation set)
2.25	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID6060420	US EPA CompTox Dashboard