TY  - CONF
AU  - Vlahović, Filip
AU  - Ivanović, Saša
AU  - Zlatar, Matija
AU  - Gruden, Maja
PY  - 2018
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6731
AB  - 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.
PB  - Belgrade : Serbian Chemical Society
C3  - Book of Abstracts - 6th Conference of Young Chemists of Serbia, 27. oktobar 2018, Belgrade
T1  - Density functional theory calculation of lipophilicity - bridging the gap between experiment and theory
SP  - 119
EP  - 119
UR  - https://hdl.handle.net/21.15107/rcub_cer_6731
ER  - 

@conference{
author = "Vlahović, Filip and Ivanović, Saša and Zlatar, Matija and Gruden, Maja",
year = "2018",
abstract = "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.",
publisher = "Belgrade : Serbian Chemical Society",
journal = "Book of Abstracts - 6th Conference of Young Chemists of Serbia, 27. oktobar 2018, Belgrade",
title = "Density functional theory calculation of lipophilicity - bridging the gap between experiment and theory",
pages = "119-119",
url = "https://hdl.handle.net/21.15107/rcub_cer_6731"
}

Vlahović, F., Ivanović, S., Zlatar, M.,& Gruden, M.. (2018). Density functional theory calculation of lipophilicity - bridging the gap between experiment and theory. in Book of Abstracts - 6th Conference of Young Chemists of Serbia, 27. oktobar 2018, Belgrade
Belgrade : Serbian Chemical Society., 119-119.
https://hdl.handle.net/21.15107/rcub_cer_6731

Vlahović F, Ivanović S, Zlatar M, Gruden M. Density functional theory calculation of lipophilicity - bridging the gap between experiment and theory. in Book of Abstracts - 6th Conference of Young Chemists of Serbia, 27. oktobar 2018, Belgrade. 2018;:119-119.
https://hdl.handle.net/21.15107/rcub_cer_6731 .

Vlahović, Filip, Ivanović, Saša, Zlatar, Matija, Gruden, Maja, "Density functional theory calculation of lipophilicity - bridging the gap between experiment and theory" in Book of Abstracts - 6th Conference of Young Chemists of Serbia, 27. oktobar 2018, Belgrade (2018):119-119,
https://hdl.handle.net/21.15107/rcub_cer_6731 .

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 . .