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: | 1883 | |
|---|---|---|
| Name: | (2S)-2-bromo-2-chloro-1,1,1-trifluoroethane | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Halothane | |
| Labels: | ||
| CAS: | 151-67-7 | |
| InChi Code: | InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H/t1-/m1/s1 |
Properties
M12.pLC50: Acute inhalation toxicity in mice as log(1/LC50) [-log(mmol/m^3)] i
| Value | Source or prediction |
|---|---|
| 3.304 |
experimental value |
| 1.9772 |
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 |
|---|---|
| 0.8329 |
experimental value |
| 1.1401 |
Tab2.Model_13: PFC inal. rat LC50 (Training set) |