Nonexperimental screening of the water solubility, lipophilicity, bioavailability, mutagenicity and toxicity of various pesticides with qsar models AID
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KOLUMBINA, O.; OGNICHENKO, L.; ARTEMENKO, A.; POLISCIUC, Pavel; KULINSKY, М.; MURATOV, E.; KUZ’MIN, V.; BOBEICA, Valentin. Nonexperimental screening of the water solubility, lipophilicity, bioavailability, mutagenicity and toxicity of various pesticides with qsar models AID . In: Chemistry Journal of Moldova. 2013, nr. 1(8), pp. 95-100. ISSN 1857-1727.
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Chemistry Journal of Moldova
Numărul 1(8) / 2013 / ISSN 1857-1727 /ISSNe 2345-1688

Nonexperimental screening of the water solubility, lipophilicity, bioavailability, mutagenicity and toxicity of various pesticides with qsar models AID

Pag. 95-100

Kolumbina O.1, Ognichenko L.2, Artemenko A.2, Polisciuc Pavel2, Kulinsky М.2, Muratov E.2, Kuz’min V.2, Bobeica Valentin3
 
1 Moldova Tiraspol State University,
2 A.V. Bogatsky Physico-Chemical Institute of the NAS of Ukraine,
3 State University of Moldova
 
Disponibil în IBN: 16 decembrie 2013


Rezumat

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 identifi ed 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%).

Cuvinte-cheie
pesticides, QSAR, lipophilicity,

toxicological analysis, RF method