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: | 435 | |
|---|---|---|
| Name: | phenanthrene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Phenanthrene | |
| Labels: | ||
| CAS: | 85-01-8 | |
| InChi Code: | InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 4.32 |
experimental value |
| 4.0659 |
Tab2.Model_2: logKoc (Training set) |
M3.GHLI: Global half-life index i
| Value | Source or prediction |
|---|---|
| 1.16423 |
experimental value |
| 1.0505 |
Tab2.Model_3: Global half-life index (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 0.695825461 |
experimental value |
| 0.2578 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6024254 | US EPA CompTox Dashboard |