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: | 347 | |
|---|---|---|
| Name: | 4-methylphenol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: p-Cresol | |
| Labels: | ||
| CAS: | 106-44-5 | |
| InChi Code: | InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 3.82 |
experimental value |
| 3.4869 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.2 |
experimental value |
| 2.0496 |
Tab2.Model_2: logKoc (Training set) |
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| -4.5 |
experimental value |
| -4.3952 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7021869 | US EPA CompTox Dashboard |