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:	29
	Name:	Thiourea
	Description:
	Labels:	Validation
	CAS:	62-56-6
	InChi Code:	InChI=1/CH4N2S/c2-1(3)4/h(H4,2,3,4)/f/h2-3H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
0.9	experimental value
0.68	Eq1: Best externally predictive model (Validation set)
0.87	Eq2: Full model, including all data (Training set)
0.14	Tab2-9: Correlation with logKow (Validation set)
0.94	Tab2-10: Correlation with logSw (Validation set)
-0.04	Tab2-11: logKow and aromaticity (Validation set)
0.78	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID9021348	US EPA CompTox Dashboard