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: | 1761 | |
|---|---|---|
| Name: | (3R)-oct-1-yn-3-ol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 1-Octyn-3-ol | |
| Labels: | ||
| CAS: | 818-72-4 | |
| InChi Code: | InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h2,8-9H,3,5-7H2,1H3/t8-/m0/s1 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 5.49 |
experimental value |
| 3.8918 |
Tab2.Model_1: P. promelas LC50 (Training set) |