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: | 538 | |
|---|---|---|
| Name: | benzene-1,2-diol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Catechol | |
| Labels: | ||
| CAS: | 120-80-9 | |
| InChi Code: | InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.08 |
experimental value |
| 3.4188 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.05 |
experimental value |
| 1.9223 |
Tab2.Model_2: logKoc (Training set) |
M3.GHLI: Global half-life index i
| Value | Source or prediction |
|---|---|
| -1.84173 |
experimental value |
| -1.8188 |
Tab2.Model_3: Global half-life index (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3020257 | US EPA CompTox Dashboard |