NONEXPERIMENTAL SCREENING OF THE WATER SOLUBILITY, LIPOPHILICITY, BIOAVAILABILITY, MUTAGENICITY AND TOXICITY OF VARIOUS PESTICIDES WITH QSAR MODELS AID

NONEXPERIMENTAL SCREENING OF THE WATER SOLUBILITY, LIPOPHILICITY, BIOAVAILABILITY, MUTAGENICITY AND TOXICITY OF VARIOUS PESTICIDES WITH QSAR MODELS AID

In our study the dataset containing 489 pesticides and their active substances of different classes of organic compounds was used for analysis. For compounds of analyzed dataset the values of lipophilicity, water solubility, toxicity, bioavailability and mutagenicity were predicted by developed QSAR...

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Bibliographic Details
Main Authors: O.G. Kolumbin, L.N. Ognichenko, A.G. Artemenko, P.G. Polischuk, М.A. Kulinsky, Е.N. Мuratov, V.E. Kuz’min, V.A. Bobeica
Format: Article
Language:English
Published: Academy of Sciences of Moldova, Institute of Chemistry 2013-06-01
Series:Chemistry Journal of Moldova: General, Industrial and Ecological Chemistry
Subjects:
pesticides
toxicological analysis
QSAR
lipophilicity
RF method
Online Access:http://www.cjm.asm.md/sites/default/files/article_files/Kolumbin%2095-100.pdf
Description
Summary:In our study the dataset containing 489 pesticides and their active substances of different classes of organic compounds was used for analysis. For compounds of analyzed dataset the values of lipophilicity, water solubility, toxicity, bioavailability and mutagenicity were predicted by developed QSAR models. The most environmentally hazardous substances were identified using prediction of QSAR models for pesticides. The satisfactory coincidence between the experimental values of investigated properties and their predicted values by QSAR models was obtained (coefficient of determination in the range 83-94 %).
ISSN:1857-1727
2345-1688

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