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:	171
	Name:	Acetanilide
	Description:
	Labels:	Validation
	CAS:	103-84-4
	InChi Code:	InChI=1/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)/f/h9H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.4	experimental value
1.7	Eq1: Best externally predictive model (Validation set)
1.78	Eq2: Full model, including all data (Training set)
1.53	Tab2-9: Correlation with logKow (Validation set)
1.68	Tab2-10: Correlation with logSw (Validation set)
1.74	Tab2-11: logKow and aromaticity (Validation set)
1.83	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID2022543	US EPA CompTox Dashboard