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:	415
	Name:	Chlorthiamid
	Description:
	Labels:	Validation
	CAS:	1918-13-4
	InChi Code:	InChI=1/C7H5Cl2NS/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)/f/h10H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.3	experimental value
3.15	Eq1: Best externally predictive model (Validation set)
3.24	Eq2: Full model, including all data (Training set)
2.64	Tab2-9: Correlation with logKow (Validation set)
2.14	Tab2-10: Correlation with logSw (Validation set)
2.74	Tab2-11: logKow and aromaticity (Validation set)
2.24	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID4041783	US EPA CompTox Dashboard