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: | 339 | |
|---|---|---|
| Name: | 4-tert-butylphenol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 4-t-Butylphenol | |
| Labels: | ||
| CAS: | 98-54-4 | |
| InChi Code: | InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.47 |
experimental value |
| 3.9088 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| -3.61 |
experimental value |
| -3.0193 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -0.874174539 |
experimental value |
| -0.7938 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1020221 | US EPA CompTox Dashboard |