Comparative QSTR Study Using Semi-Empirical and First Principle Methods Based Descriptors for Acute Toxicity of Diverse Organic Compounds to the Fathead Minnow

Comparative QSTR Study Using Semi-Empirical and First Principle Methods Based Descriptors for Acute Toxicity of Diverse Organic Compounds to the Fathead Minnow

Several quantum-mechanics-based descriptors were derived for a diverse set of48 organic compounds using AM1, PM3, HF/6-31 G, and DFT-B3LYP/6-31 G (d) level ofthe theory. LC50 values of acute toxicity of the compounds were correlated to the fatheadminnow and predicted using calculated descriptors by...

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Bibliographic Details
Main Authors: Cihat Ozaydın, Hasan Turkmen, Oral Oltulu, Selami Palaz, Erol Eroglu
Format: Article
Language:English
Published: MDPI AG 2008-01-01
Series:International Journal of Molecular Sciences
Subjects:
Comparative QSTR
fathead minnow
acute toxicity
DFT
HF
AM1
PM3.
Online Access:http://www.mdpi.com/1422-0067/8/12/1265/

Internet

http://www.mdpi.com/1422-0067/8/12/1265/

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