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: | 745 | |
|---|---|---|
| Name: | heptan-1-ol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 1-Heptanol | |
| Labels: | ||
| CAS: | 111-70-6 | |
| InChi Code: | InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 3.53 |
experimental value |
| 3.8528 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 1.14 |
experimental value |
| 1.6782 |
Tab2.Model_2: logKoc (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8021937 | US EPA CompTox Dashboard |