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: | 751 | |
|---|---|---|
| Name: | 2,2,2-trichloro-1,1-bis(4-chlorophenyl)ethan-1-ol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Dicofol | |
| Labels: | ||
| CAS: | 115-32-2 | |
| InChi Code: | InChI=1S/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 5.79 |
experimental value |
| 6.4586 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 3.7 |
experimental value |
| 4.0693 |
Tab2.Model_2: logKoc (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 1.985825461 |
experimental value |
| 0.9492 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4020450 | US EPA CompTox Dashboard |