10967/177 - QDB Compounds

QsarDB Repository

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:1893
Name:tris(1,1,2,2,2-pentafluoroethyl)amine
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: perfluorotriethylamine
Labels:
CAS:359-70-6
InChi Code:InChI=1S/C6F15N/c7-1(8,9)4(16,17)22(5(18,19)2(10,11)12)6(20,21)3(13,14)15

Properties

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

ValueSource or prediction
2.442

experimental value

2.9402

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

ValueSource or prediction
2.4171

experimental value

1.9443

Tab2.Model_13: PFC inal. rat LC50 (Training set)