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: | 468 | |
|---|---|---|
| Name: | nitrobenzene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Nitrobenzene The representation of nitro groups was fixed | |
| Labels: | ||
| CAS: | 98-95-3 | |
| InChi Code: | InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 3.02 |
experimental value |
| 3.7498 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.07 |
experimental value |
| 1.9372 |
Tab2.Model_2: logKoc (Training set) |
M3.GHLI: Global half-life index i
| Value | Source or prediction |
|---|---|
| 0.29552 |
experimental value |
| -0.9606 |
Tab2.Model_3: Global half-life index (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -0.934174539 |
experimental value |
| -0.8206 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3020964 | US EPA CompTox Dashboard |