Prediction of RP-HPLC log P from semiempirical molecular properties of diphenyl ether and phenopylate herbicides
| Autor: | Mary V. Duke, Stephen O. Duke, Ujjana B. Nandihalli |
|---|---|
| Rok vydání: | 1993 |
| Předmět: |
Octanol
Chromatography Chemical structure Diphenyl ether Analytical chemistry General Chemistry Reversed-phase chromatography High-performance liquid chromatography Partition coefficient chemistry.chemical_compound symbols.namesake chemistry symbols van der Waals force General Agricultural and Biological Sciences HOMO/LUMO |
| Zdroj: | Journal of Agricultural and Food Chemistry. 41:582-587 |
| ISSN: | 1520-5118 0021-8561 |
| DOI: | 10.1021/jf00028a015 |
| Popis: | The relationships between octanol/water partition coefficients (log P) estimated by reversed-phase high-performance liquid chromatography (RP-HPLC) and various bulk and electronic properties, calculated by molecular and quantum mechanics methods, of diphenyl ether (DPE) and phenopylate herbicides were examined. The three molecular parameters, van der Waals volume, dipole moment, and energy of the highest occupied molecular orbital, together accounted for 78-83% of the variation in the log P data. On the average, the predicted values using regression equations deviated from the observed values by only 0.13 and 0.19 log unit in DPE and phenopylate classes, respectively (.) |
| Databáze: | OpenAIRE |
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