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:	80
	Name:	1,3-Isobenzofurandione
	Description:
	Labels:	Validation
	CAS:	85-44-9
	InChi Code:	InChI=1/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H

Properties

logKoc: logarithm of soil sorption coefficient i

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

Links to External Resources

Link	Resource description
DTXSID2021159	US EPA CompTox Dashboard