PREDICTION OF OCTANOL/WATER PARTITION COEFFICIENT OF SELECTED FERROCENE DERIVATIVES USING REKKER METHOD
<p>In this work we present a theoretical approach for the determination of octanol/water partition coefficient of selected ferrocenes bearing different substituents, the calculation is based on the adaptation of the Rekker method. Our prediction of obtained theoretical partition coefficients v...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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El Oued University
2015-07-01
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| Series: | Journal of Fundamental and Applied Sciences |
| Subjects: | |
| Online Access: | http://jfas.info/index.php/jfas/article/view/152 |
| _version_ | 1811336511465979904 |
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| author | R. Ahmedi T. Lanez |
| author_facet | R. Ahmedi T. Lanez |
| author_sort | R. Ahmedi |
| collection | DOAJ |
| description | <p>In this work we present a theoretical approach for the determination of octanol/water partition coefficient of selected ferrocenes bearing different substituents, the calculation is based on the adaptation of the Rekker method. Our prediction of obtained theoretical partition coefficients values of logP for all studied substituted ferrocene was confirmed by comparison with known experimental values obtained mainly from literature. The results obtained show that calculated partition coefficients are in good agreement with experimental values. For estimation of the octanol/water partition coefficients of the selected compounds, the average absolute error of log P is 0.13, and The correlation coefficient is R<sup>2 </sup>= 0.966.</p> |
| first_indexed | 2024-04-13T17:40:38Z |
| format | Article |
| id | doaj.art-7654df98d45b4a1eb1b07dfb693bab09 |
| institution | Directory Open Access Journal |
| issn | 1112-9867 |
| language | English |
| last_indexed | 2024-04-13T17:40:38Z |
| publishDate | 2015-07-01 |
| publisher | El Oued University |
| record_format | Article |
| series | Journal of Fundamental and Applied Sciences |
| spelling | doaj.art-7654df98d45b4a1eb1b07dfb693bab092022-12-22T02:37:11ZengEl Oued UniversityJournal of Fundamental and Applied Sciences1112-98672015-07-013218319310.4314/jfas.v3i2.7108PREDICTION OF OCTANOL/WATER PARTITION COEFFICIENT OF SELECTED FERROCENE DERIVATIVES USING REKKER METHODR. Ahmedi0T. Lanez1VTRS laboratory, University Centre of El-Oued, B.P.789, 39000, El-Oued, AlgeriaVTRS laboratory, University Centre of El-Oued, B.P.789, 39000, El-Oued, Algeria<p>In this work we present a theoretical approach for the determination of octanol/water partition coefficient of selected ferrocenes bearing different substituents, the calculation is based on the adaptation of the Rekker method. Our prediction of obtained theoretical partition coefficients values of logP for all studied substituted ferrocene was confirmed by comparison with known experimental values obtained mainly from literature. The results obtained show that calculated partition coefficients are in good agreement with experimental values. For estimation of the octanol/water partition coefficients of the selected compounds, the average absolute error of log P is 0.13, and The correlation coefficient is R<sup>2 </sup>= 0.966.</p>http://jfas.info/index.php/jfas/article/view/152experimental logP, theoretical partition coefficient, substituted ferrocene, lipophilicity, QSAR. |
| spellingShingle | R. Ahmedi T. Lanez PREDICTION OF OCTANOL/WATER PARTITION COEFFICIENT OF SELECTED FERROCENE DERIVATIVES USING REKKER METHOD Journal of Fundamental and Applied Sciences experimental logP, theoretical partition coefficient, substituted ferrocene, lipophilicity, QSAR. |
| title | PREDICTION OF OCTANOL/WATER PARTITION COEFFICIENT OF SELECTED FERROCENE DERIVATIVES USING REKKER METHOD |
| title_full | PREDICTION OF OCTANOL/WATER PARTITION COEFFICIENT OF SELECTED FERROCENE DERIVATIVES USING REKKER METHOD |
| title_fullStr | PREDICTION OF OCTANOL/WATER PARTITION COEFFICIENT OF SELECTED FERROCENE DERIVATIVES USING REKKER METHOD |
| title_full_unstemmed | PREDICTION OF OCTANOL/WATER PARTITION COEFFICIENT OF SELECTED FERROCENE DERIVATIVES USING REKKER METHOD |
| title_short | PREDICTION OF OCTANOL/WATER PARTITION COEFFICIENT OF SELECTED FERROCENE DERIVATIVES USING REKKER METHOD |
| title_sort | prediction of octanol water partition coefficient of selected ferrocene derivatives using rekker method |
| topic | experimental logP, theoretical partition coefficient, substituted ferrocene, lipophilicity, QSAR. |
| url | http://jfas.info/index.php/jfas/article/view/152 |
| work_keys_str_mv | AT rahmedi predictionofoctanolwaterpartitioncoefficientofselectedferrocenederivativesusingrekkermethod AT tlanez predictionofoctanolwaterpartitioncoefficientofselectedferrocenederivativesusingrekkermethod |