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:	609
	Name:	Thiodicarb
	Description:
	Labels:	Validation
	CAS:	59669-26-0
	InChi Code:	InChI=1/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3/b11-7+,12-8+

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.5	experimental value
2.07	Eq1: Best externally predictive model (Validation set)
2.23	Eq2: Full model, including all data (Training set)
1.86	Tab2-9: Correlation with logKow (Validation set)
2.93	Tab2-10: Correlation with logSw (Validation set)
1.58	Tab2-11: logKow and aromaticity (Validation set)
2.68	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID0032578	US EPA CompTox Dashboard