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:454
Name:1,2-xylene
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: o-Xylene
Labels:
CAS:95-47-6
InChi Code:InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3

Properties

M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]

ValueSource or prediction
3.81

experimental value

3.8812

Tab2.Model_1: P. promelas LC50 (Training set)

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

ValueSource or prediction
2.38

experimental value

2.6819

Tab2.Model_2: logKoc (Training set)

M3.GHLI: Global half-life index i

ValueSource or prediction
0.22223

experimental value

0.1096

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

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