Density functional theory calculation of lipophilicity for organophosphate type pesticides
Density functional method with continuum solvation model is used for calculation of partition coefficient logKOW and determination of lipophilicity of 22 most frequently used organophosphate type pesticides. Excellent agreement with experimental data is obtained using three different den...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Serbian Chemical Society
2017-01-01
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| Series: | Journal of the Serbian Chemical Society |
| Subjects: | |
| Online Access: | http://www.doiserbia.nb.rs/img/doi/0352-5139/2017/0352-51391700104V.pdf |
| _version_ | 1828393003123736576 |
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| author | Vlahović Filip Ivanović Saša Zlatar Matija Gruden Maja |
| author_facet | Vlahović Filip Ivanović Saša Zlatar Matija Gruden Maja |
| author_sort | Vlahović Filip |
| collection | DOAJ |
| description | Density functional method with continuum solvation model is used for
calculation of partition coefficient logKOW 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 LD50 and LC50 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. [Project of the Serbian Ministry of Education, Science
and Technological Development, Grant no. OI172035 and Grant no. TR31085] |
| first_indexed | 2024-12-10T07:30:20Z |
| format | Article |
| id | doaj.art-0f337d8928f84587b5f185ff173f7bf6 |
| institution | Directory Open Access Journal |
| issn | 0352-5139 1820-7421 |
| language | English |
| last_indexed | 2024-12-10T07:30:20Z |
| publishDate | 2017-01-01 |
| publisher | Serbian Chemical Society |
| record_format | Article |
| series | Journal of the Serbian Chemical Society |
| spelling | doaj.art-0f337d8928f84587b5f185ff173f7bf62022-12-22T01:57:34ZengSerbian Chemical SocietyJournal of the Serbian Chemical Society0352-51391820-74212017-01-0182121369137810.2298/JSC170725104V0352-51391700104VDensity functional theory calculation of lipophilicity for organophosphate type pesticidesVlahović Filip0Ivanović Saša1Zlatar Matija2Gruden Maja3Faculty of Chemistry, Innovation center, BelgradeFaculty of Veterinary Medicine, Department of Pharmacology and Toxicology, BelgradeInstitute of Chemistry, Technology and Metallurgy, Department of Chemistry, BelgradeFaculty of Chemistry, BelgradeDensity functional method with continuum solvation model is used for calculation of partition coefficient logKOW 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 LD50 and LC50 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. [Project of the Serbian Ministry of Education, Science and Technological Development, Grant no. OI172035 and Grant no. TR31085]http://www.doiserbia.nb.rs/img/doi/0352-5139/2017/0352-51391700104V.pdfDFTlipophilicityorganophosphate pesticidestoxicitypartition coefficientlog KOW |
| spellingShingle | Vlahović Filip Ivanović Saša Zlatar Matija Gruden Maja Density functional theory calculation of lipophilicity for organophosphate type pesticides Journal of the Serbian Chemical Society DFT lipophilicity organophosphate pesticides toxicity partition coefficient log KOW |
| title | Density functional theory calculation of lipophilicity for organophosphate type pesticides |
| title_full | Density functional theory calculation of lipophilicity for organophosphate type pesticides |
| title_fullStr | Density functional theory calculation of lipophilicity for organophosphate type pesticides |
| title_full_unstemmed | Density functional theory calculation of lipophilicity for organophosphate type pesticides |
| title_short | Density functional theory calculation of lipophilicity for organophosphate type pesticides |
| title_sort | density functional theory calculation of lipophilicity for organophosphate type pesticides |
| topic | DFT lipophilicity organophosphate pesticides toxicity partition coefficient log KOW |
| url | http://www.doiserbia.nb.rs/img/doi/0352-5139/2017/0352-51391700104V.pdf |
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