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:	248
	Name:	Captan
	Description:
	Labels:	Validation
	CAS:	133-06-2
	InChi Code:	InChI=1/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.3	experimental value
2.76	Eq1: Best externally predictive model (Validation set)
2.87	Eq2: Full model, including all data (Training set)
2.26	Tab2-9: Correlation with logKow (Validation set)
3.39	Tab2-10: Correlation with logSw (Validation set)
1.96	Tab2-11: logKow and aromaticity (Validation set)
3.11	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID9020243	US EPA CompTox Dashboard