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:397
Name:(1R,2S,3S,6R,7R,8S,9R,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.1³,⁶.0²,⁷.0⁹,¹¹]tridec-4-ene
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: Dieldrin
Labels:
CAS:60-57-1
InChi Code:InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6+,7-,10+,11-

Properties

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

ValueSource or prediction
4.44

experimental value

3.7619

Tab2.Model_2: logKoc (Training set)

M3.GHLI: Global half-life index i

ValueSource or prediction
2.85689

experimental value

2.4295

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

M5.logHLn: Biotransformation half-lives in fish

ValueSource or prediction
1.720825461

experimental value

1.3535

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