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:	275
	Name:	Fluoranthene
	Description:
	Labels:	Validation
	CAS:	206-44-0
	InChi Code:	InChI=1/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
4.7	experimental value
4.83	Eq1: Best externally predictive model (Validation set)
4.77	Eq2: Full model, including all data (Training set)
4	Tab2-9: Correlation with logKow (Validation set)
4.11	Tab2-10: Correlation with logSw (Validation set)
4.38	Tab2-11: logKow and aromaticity (Validation set)
4.37	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID3024104	US EPA CompTox Dashboard