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: | 1919 | |
|---|---|---|
| Name: | (2S)-2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Isoflurane | |
| Labels: | ||
| CAS: | 26675-46-7 | |
| InChi Code: | InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m1/s1 |
Properties
M12.pLC50: Acute inhalation toxicity in mice as log(1/LC50) [-log(mmol/m^3)] i
| Value | Source or prediction |
|---|---|
| 1.041 |
experimental value |
| 1.3455 |
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 |
|---|---|
| 1.0813 |
experimental value |
| 1.2283 |
Tab2.Model_13: PFC inal. rat LC50 (Training set) |
M14.pLD50: Acute oral toxicity in rat as log(1/LD50) [-log(mmol/kg)] i
| Value | Source or prediction |
|---|---|
| 1.411 |
experimental value |
| 1.6539 |
Tab2.Model_14: PFC oral rat LD50 (Training set) |