期刊
JOURNAL OF THE SERBIAN CHEMICAL SOCIETY
卷 82, 期 12, 页码 1369-1378出版社
SERBIAN CHEMICAL SOC
DOI: 10.2298/JSC170725104V
关键词
DFT; lipophilicity; organophosphate pesticides; toxicity; partition coefficient; log K-OW
资金
- Ministry of Education, Science and Technological Development of the Republic of Serbia [OI172035, TR31085]
Density functional method with continuum solvation model is used for the calculation of the partition coefficient log KOW and the 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 results highlight DFT as a reliable and trustworthy method for the calculation of lipophilicity for this important class of molecules. Furthermore, the calculated lipophilicity results are associated with the experimentally determined LD50 and LC50 values, showing that the most toxic pesticides are those with transient characteristics (medium lipophilicity), although this conclusion must be taken with a caution, due to the many factors influencing the ingestion and action of a certain substance in the body besides lipophilicity.
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