Abraham, M. H.; Ibrahim, A.; Zhao, Y.; Acree, W. E. A data base for partition of volatile organic compounds and drugs from blood/plasma/serum to brain, and an LFER analysis of the data. J. Pharm. Sci. 2006, 95, 10, 2091–2100.

Compound

	ID:	11
	Name:	Heptane
	Description:
	Labels:	Blood, in_vitro
	CAS:
	InChi Code:	InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3

Properties

logBB: Blood-brain distribution

Value	Source or prediction
0.44	experimental value
0.7348	Eq4: Model for VOCs, in vitro (Training set)
0.7778	Eq5: Model for all chemicals, in vivo and in vitro (Training set)

Links to External Resources

Link	Resource description
DTXSID6024127	US EPA CompTox Dashboard