10967/177 - QDB Compounds

QsarDB Repository

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:435
Name:phenanthrene
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: Phenanthrene
Labels:
CAS:85-01-8
InChi Code:InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H

Properties

M2.logKoc: Soil sorption coefficient as log(Koc) i

ValueSource or prediction
4.32

experimental value

4.0659

Tab2.Model_2: logKoc (Training set)

M3.GHLI: Global half-life index i

ValueSource or prediction
1.16423

experimental value

1.0505

Tab2.Model_3: Global half-life index (Training set)

M5.logHLn: Biotransformation half-lives in fish

ValueSource or prediction
0.695825461

experimental value

0.2578

Tab2.Model_5: Metab. biotransf. fish (Training set)

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