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:	226
	Name:	Catechol
	Description:
	Labels:	Validation
	CAS:	120-80-9
	InChi Code:	InChI=1/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.1	experimental value
1.42	Eq1: Best externally predictive model (Validation set)
1.53	Eq2: Full model, including all data (Training set)
1.4	Tab2-9: Correlation with logKow (Validation set)
0.66	Tab2-10: Correlation with logSw (Validation set)
1.73	Tab2-11: logKow and aromaticity (Validation set)
0.95	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID3020257	US EPA CompTox Dashboard