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:	358
	Name:	2,3,5-Trimethylphenol
	Description:
	Labels:	Validation
	CAS:	697-82-5
	InChi Code:	InChI=1/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h4-5,10H,1-3H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.6	experimental value
1.95	Eq1: Best externally predictive model (Validation set)
1.96	Eq2: Full model, including all data (Training set)
2.7	Tab2-9: Correlation with logKow (Validation set)
2.19	Tab2-10: Correlation with logSw (Validation set)
2.84	Tab2-11: logKow and aromaticity (Validation set)
2.32	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID3047184	US EPA CompTox Dashboard