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:	138
	Name:	Acetophenone
	Description:
	Labels:	Validation
	CAS:	98-86-2
	InChi Code:	InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.6	experimental value
1.65	Eq1: Best externally predictive model (Validation set)
1.7	Eq2: Full model, including all data (Training set)
1.79	Tab2-9: Correlation with logKow (Validation set)
1.69	Tab2-10: Correlation with logSw (Validation set)
2.04	Tab2-11: logKow and aromaticity (Validation set)
1.88	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID6021828	US EPA CompTox Dashboard