Quantitative structure-toxicity relationship study of some natural and synthetic coumarins using retention parameters
Four lipophilicity descriptors (RM0, b, C0, PC1) for twelve coumarine derivatives were determined by reversed-phase thin-layer chromatography in order to analyze which descriptor best describes the lipophilicity of coumarines investigated. Moreover, possible chemical toxicity of coumarins, expre...
| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | English |
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Serbian Chemical Society
2012-01-01
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| Series: | Journal of the Serbian Chemical Society |
| Subjects: | |
| Online Access: | http://www.doiserbia.nb.rs/img/doi/0352-5139/2012/0352-51391200091R.pdf |
| _version_ | 1818833563654553600 |
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| author | Rabtti El Hadi M.A. Natić Maja M. Milojković-Opsenica Dušanka M. Trifković Jelena Đ. Tosti Tomislav Vučković Ivan M. Vajs Vlatka Tešić Živoslav Lj. |
| author_facet | Rabtti El Hadi M.A. Natić Maja M. Milojković-Opsenica Dušanka M. Trifković Jelena Đ. Tosti Tomislav Vučković Ivan M. Vajs Vlatka Tešić Živoslav Lj. |
| author_sort | Rabtti El Hadi M.A. |
| collection | DOAJ |
| description | Four lipophilicity descriptors (RM0, b, C0, PC1) for twelve coumarine derivatives were determined by reversed-phase thin-layer chromatography in order to analyze which descriptor best describes the lipophilicity of coumarines investigated. Moreover, possible chemical toxicity of coumarins, expressed as the probability of a compound to cause organ-specific health effects, was calculated using ACD/Tox Suite program. The quantitative relationships between toxicity and molecular descriptors, including experimentally determined lipophilicity descriptors obtained in current study, were investigated using partial least square regression. The best models were obtained for kidney and liver health effects. Quantitative structure-toxicity relationship models revealed the importance of electric polarization descriptors, size descriptors and lipophilicity descriptors. Obtained models were used for the selection of the structural features of the compounds that are significantly affecting their absorption, distribution, metabolism, excretion, and toxicity. [Acknowledgements. This work has been supported by the Ministry of Education and Science of Serbia, Grant 172017.] |
| first_indexed | 2024-12-19T02:20:55Z |
| format | Article |
| id | doaj.art-05abbf3d0772477ca2c27794662aa7ec |
| institution | Directory Open Access Journal |
| issn | 0352-5139 |
| language | English |
| last_indexed | 2024-12-19T02:20:55Z |
| publishDate | 2012-01-01 |
| publisher | Serbian Chemical Society |
| record_format | Article |
| series | Journal of the Serbian Chemical Society |
| spelling | doaj.art-05abbf3d0772477ca2c27794662aa7ec2022-12-21T20:40:12ZengSerbian Chemical SocietyJournal of the Serbian Chemical Society0352-51392012-01-0177101443145610.2298/JSC120716091RQuantitative structure-toxicity relationship study of some natural and synthetic coumarins using retention parametersRabtti El Hadi M.A.Natić Maja M.Milojković-Opsenica Dušanka M.Trifković Jelena Đ.Tosti TomislavVučković Ivan M.Vajs VlatkaTešić Živoslav Lj.Four lipophilicity descriptors (RM0, b, C0, PC1) for twelve coumarine derivatives were determined by reversed-phase thin-layer chromatography in order to analyze which descriptor best describes the lipophilicity of coumarines investigated. Moreover, possible chemical toxicity of coumarins, expressed as the probability of a compound to cause organ-specific health effects, was calculated using ACD/Tox Suite program. The quantitative relationships between toxicity and molecular descriptors, including experimentally determined lipophilicity descriptors obtained in current study, were investigated using partial least square regression. The best models were obtained for kidney and liver health effects. Quantitative structure-toxicity relationship models revealed the importance of electric polarization descriptors, size descriptors and lipophilicity descriptors. Obtained models were used for the selection of the structural features of the compounds that are significantly affecting their absorption, distribution, metabolism, excretion, and toxicity. [Acknowledgements. This work has been supported by the Ministry of Education and Science of Serbia, Grant 172017.]http://www.doiserbia.nb.rs/img/doi/0352-5139/2012/0352-51391200091R.pdflipophilicity parametersthin-layer chromatographytoxicitypartial least squares regression |
| spellingShingle | Rabtti El Hadi M.A. Natić Maja M. Milojković-Opsenica Dušanka M. Trifković Jelena Đ. Tosti Tomislav Vučković Ivan M. Vajs Vlatka Tešić Živoslav Lj. Quantitative structure-toxicity relationship study of some natural and synthetic coumarins using retention parameters Journal of the Serbian Chemical Society lipophilicity parameters thin-layer chromatography toxicity partial least squares regression |
| title | Quantitative structure-toxicity relationship study of some natural and synthetic coumarins using retention parameters |
| title_full | Quantitative structure-toxicity relationship study of some natural and synthetic coumarins using retention parameters |
| title_fullStr | Quantitative structure-toxicity relationship study of some natural and synthetic coumarins using retention parameters |
| title_full_unstemmed | Quantitative structure-toxicity relationship study of some natural and synthetic coumarins using retention parameters |
| title_short | Quantitative structure-toxicity relationship study of some natural and synthetic coumarins using retention parameters |
| title_sort | quantitative structure toxicity relationship study of some natural and synthetic coumarins using retention parameters |
| topic | lipophilicity parameters thin-layer chromatography toxicity partial least squares regression |
| url | http://www.doiserbia.nb.rs/img/doi/0352-5139/2012/0352-51391200091R.pdf |
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