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/Title ({Density functional theory calculation of lipophilicity for organophosphate type pesticides})
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/Subject (Density functional method with continuum solvation model is used for calculation of partition coefficient log K OW and determination of lipophilicity of 22 most frequently used organophosphate type pesticides. Excellent agreement with experimental data is obtained using three different density functional approximations \(one local, one general gradient and one hybrid\), and our result highlights DFT as a reliable and trustworthy method for calculation and of lipophilicity for this important class of molecules. Furthermore, calculated lipophilicity results are associated with experimentally determined LD 50 and LC 50 values, showing that the most toxic pesticides are these with transient characteristics \(medium lipophilicity\), although this concussion must be taken with a caution due to the many factors influencing the ingestion and action of a certain substance in the body beside lipophilicity.)
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{Density functional theory calculation of lipophilicity for organophosphate type pesticides}
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Filip Vlahovic
Sasa Ivanovic
Matija Zlatar
Maja Gruden
Density functional method with continuum solvation model is used for calculation of partition coefficient log K OW and determination of lipophilicity of 22 most frequently used organophosphate type pesticides. Excellent agreement with experimental data is obtained using three different density functional approximations (one local, one general gradient and one hybrid), and our result highlights DFT as a reliable and trustworthy method for calculation and of lipophilicity for this important class of molecules. Furthermore, calculated lipophilicity results are associated with experimentally determined LD 50 and LC 50 values, showing that the most toxic pesticides are these with transient characteristics (medium lipophilicity), although this concussion must be taken with a caution due to the many factors influencing the ingestion and action of a certain substance in the body beside lipophilicity.
10.2298/JSC170725104V
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Article
Filip Vlahovic
Sasa Ivanovic
Matija Zlatar
Maja Gruden
Vlahovic2017
10.2298/JSC170725104V
:C$backslash$:/Users/Dekanski/AppData/Local/Mendeley Ltd./Mendeley Desktop/Downloaded/Vlahovic et al. - 2017 - Density functional theory calculation of lipophilicity for organophosphate type pesticides.pdf;:04_5570_5047.pdf:PDF
Journal of the Serbian Chemical Society
dec
12
1369--1378
{Density functional theory calculation of lipophilicity for organophosphate type pesticides}
http://www.doiserbia.nb.rs/Article.aspx?ID=0352-51391700104V
82
2017
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