Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.

Compound

	ID:	1886
	Name:	1,1,1,2,2,3,3,4,4-nonafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)butane
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: Diperfluorobutyl ether
	Labels:
	CAS:	308-48-5
	InChi Code:	InChI=1S/C8F18O/c9-1(10,5(17,18)19)3(13,14)7(23,24)27-8(25,26)4(15,16)2(11,12)6(20,21)22

Properties

M12.pLC50: Acute inhalation toxicity in mice as log(1/LC50) [-log(mmol/m^3)] i

Value	Source or prediction
3.962	experimental value
3.4976	Tab2.Model_12: PFC inal. mouse LC50 (Training set)

M13.pLC50: Acute inhalation toxicity in rat as log(1/LC50) [-log(mmol/m^3)] i

Value	Source or prediction
3.754	experimental value
3.3132	Tab2.Model_13: PFC inal. rat LC50 (Training set)