10967/114 - QDB Compounds

QsarDB Repository

Papa, E.; Villa, F.; Gramatica, P. Statistically Validated QSARs, Based on Theoretical Descriptors, for Modeling Aquatic Toxicity of Organic Chemicals in Pimephales promelas (Fathead Minnow). J. Chem. Inf. Model. 2005, 45, 5, 1256–1266.

Compound

ID:140
Name:tert-Butyl sulfide
Description:
Labels:
CAS:107-47-1
InChi Code:InChI=1S/C8H18S/c1-7(2,3)9-8(4,5)6/h1-6H3

Properties

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

ValueSource or prediction
3.701

experimental value

2.984

Eq9: General validated correlation, logP free (Validation set)

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