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:	597
	Name:	Thidiazuron
	Description:
	Labels:	Validation
	CAS:	51707-55-2
	InChi Code:	InChI=1/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14)/f/h11-12H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2	experimental value
1.93	Eq1: Best externally predictive model (Validation set)
2.08	Eq2: Full model, including all data (Training set)
1.91	Tab2-9: Correlation with logKow (Validation set)
3.06	Tab2-10: Correlation with logSw (Validation set)
2.16	Tab2-11: logKow and aromaticity (Validation set)
3.2	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID0032651	US EPA CompTox Dashboard