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: | 467 | |
|---|---|---|
| Name: | 1-phenylethan-1-one | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Acetophenone | |
| Labels: | ||
| CAS: | 98-86-2 | |
| InChi Code: | InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 2.87 |
experimental value |
| 3.4645 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 1.59 |
experimental value |
| 1.7913 |
Tab2.Model_2: logKoc (Training set) |
M3.GHLI: Global half-life index i
| Value | Source or prediction |
|---|---|
| -0.79274 |
experimental value |
| -1.2344 |
Tab2.Model_3: Global half-life index (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6021828 | US EPA CompTox Dashboard |