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Density functional theory calculation of lipophilicity for organophosphate type pesticides

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2017
2105.pdf (2.521Mb)
Authors
Vlahović, Filip
Ivanović, Saša
Zlatar, Matija
Gruden, Maja
Article (Published version)
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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.
Keywords:
DFT / lipophilicity / organophosphate pesticides / toxicity / partition coefficient / log K-OW
Source:
Journal of the Serbian Chemical Society, 2017, 82, 12, 1369-1378
Publisher:
  • Belgrade: Serbian Chemical Society
Funding / projects:
  • Rational design and synthesis of biologically active and coordination compounds and functional materials, relevant for (bio)nanotechnology (RS-172035)
  • Management of sustainable farming of organic lamb production as a support to rural development (RS-31085)

DOI: 10.2298/JSC170725104V

ISSN: 0352-5139

WoS: 000419391700004

Scopus: 2-s2.0-85040048768
[ Google Scholar ]
16
13
URI
https://cer.ihtm.bg.ac.rs/handle/123456789/2107
Collections
  • Radovi istraživača / Researchers' publications
Institution/Community
IHTM
TY  - JOUR
AU  - Vlahović, Filip
AU  - Ivanović, Saša
AU  - Zlatar, Matija
AU  - Gruden, Maja
PY  - 2017
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2107
AB  - 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.
PB  - Belgrade: Serbian Chemical Society
T2  - Journal of the Serbian Chemical Society
T1  - Density functional theory calculation of lipophilicity for organophosphate type pesticides
VL  - 82
IS  - 12
SP  - 1369
EP  - 1378
DO  - 10.2298/JSC170725104V
ER  - 
@article{
author = "Vlahović, Filip and Ivanović, Saša and Zlatar, Matija and Gruden, Maja",
year = "2017",
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.",
publisher = "Belgrade: Serbian Chemical Society",
journal = "Journal of the Serbian Chemical Society",
title = "Density functional theory calculation of lipophilicity for organophosphate type pesticides",
volume = "82",
number = "12",
pages = "1369-1378",
doi = "10.2298/JSC170725104V"
}
Vlahović, F., Ivanović, S., Zlatar, M.,& Gruden, M.. (2017). Density functional theory calculation of lipophilicity for organophosphate type pesticides. in Journal of the Serbian Chemical Society
Belgrade: Serbian Chemical Society., 82(12), 1369-1378.
https://doi.org/10.2298/JSC170725104V
Vlahović F, Ivanović S, Zlatar M, Gruden M. Density functional theory calculation of lipophilicity for organophosphate type pesticides. in Journal of the Serbian Chemical Society. 2017;82(12):1369-1378.
doi:10.2298/JSC170725104V .
Vlahović, Filip, Ivanović, Saša, Zlatar, Matija, Gruden, Maja, "Density functional theory calculation of lipophilicity for organophosphate type pesticides" in Journal of the Serbian Chemical Society, 82, no. 12 (2017):1369-1378,
https://doi.org/10.2298/JSC170725104V . .

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