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- Title
Density functional theory calculation of lipophilicity for organophosphate type pesticides.
- Authors
VLAHOVIĆ, FILIP; IVANOVIĆ, SAŠA; ZLATAR, MATIJA; GRUDEN, MAJA
- Abstract
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.
- Subjects
TOXICITY testing; CHOLINESTERASE reactivators; PESTICIDE analysis; DENSITY functional theory; MOLECULAR theory
- Publication
Journal of the Serbian Chemical Society, 2017, Vol 82, Issue 12, p1369
- ISSN
0352-5139
- Publication type
Article
- DOI
10.2298/JSC170725104V