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: | 536 | |
|---|---|---|
| Name: | diphenylmethanone | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Benzophenone | |
| Labels: | ||
| CAS: | 119-61-9 | |
| InChi Code: | InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.09 |
experimental value |
| 4.6213 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.67 |
experimental value |
| 2.6413 |
Tab2.Model_2: logKoc (Training set) |
M3.GHLI: Global half-life index i
| Value | Source or prediction |
|---|---|
| -0.79274 |
experimental value |
| -0.7819 |
Tab2.Model_3: Global half-life index (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -1.174174539 |
experimental value |
| -0.5368 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0021961 | US EPA CompTox Dashboard |