Evaluation of three models for predicting newly determined octanol-water partition coefficients and mechanisms for substituted aromatic compounds
Octanol-water partition coefficients (K(ow)) of 27 substituted aromatic compounds, including polyhalogenated aromatics, were determined. A molecular connectivity index (MCI), a theoretical linear solvation energy relationship, and a quantum chemical method were applied to model the property and stud...
| Veröffentlicht in: | Water environment research : a research publication of the Water Environment Federation. - 1998. - 74(2002), 3 vom: 05. Mai, Seite 242-7 |
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| Weitere Verfasser: | , , , |
| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2002
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| Zugriff auf das übergeordnete Werk: | Water environment research : a research publication of the Water Environment Federation |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't Octanols Polycyclic Aromatic Hydrocarbons Water Pollutants Water 059QF0KO0R |
| Zusammenfassung: | Octanol-water partition coefficients (K(ow)) of 27 substituted aromatic compounds, including polyhalogenated aromatics, were determined. A molecular connectivity index (MCI), a theoretical linear solvation energy relationship, and a quantum chemical method were applied to model the property and study the partition mechanism. The multiple correction coefficients (r2(adj)) (> or = 0.870) and the standard errors (< or = 0.33) for log K(ow) indicated that the models were successful. Comparing the three models, the MCI method (including the nondisperse force factor) was the most satisfactory. However, the quantum chemical model based on the potential of the negative atomic charge, total energy, and molecular weight revealed that the molecular bulk properties and electrostatic interaction were the most important factors influencing the partition process |
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| Beschreibung: | Date Completed 22.01.2003 Date Revised 22.09.2019 published: Print Citation Status MEDLINE |
| ISSN: | 1554-7531 |