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:	555
	Name:	Thiobencarb
	Description:
	Labels:	Validation
	CAS:	28249-77-6
	InChi Code:	InChI=1/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.3	experimental value
2.86	Eq1: Best externally predictive model (Validation set)
2.89	Eq2: Full model, including all data (Training set)
2.91	Tab2-9: Correlation with logKow (Validation set)
2.98	Tab2-10: Correlation with logSw (Validation set)
2.86	Tab2-11: logKow and aromaticity (Validation set)
2.94	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID6024337	US EPA CompTox Dashboard