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:	409
	Name:	Chlorothalonil
	Description:
	Labels:	Validation
	CAS:	1897-45-6
	InChi Code:	InChI=1/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.2	experimental value
3.24	Eq1: Best externally predictive model (Validation set)
3.32	Eq2: Full model, including all data (Training set)
2.6	Tab2-9: Correlation with logKow (Validation set)
3.9	Tab2-10: Correlation with logSw (Validation set)
2.62	Tab2-11: logKow and aromaticity (Validation set)
3.85	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID0020319	US EPA CompTox Dashboard