A high throughput dried DMSO LogD lipophilicity measurement based on 96-well shake-flask and atmospheric pressure photoionization mass spectrometry detection
| Autor: | Mary-Britt Kary, Pascal Turcotte, Russell C. Spreen, Luciana Pelosi-Kilby, Yun W. Alelyunas |
|---|---|
| Rok vydání: | 2010 |
| Předmět: |
Octanol
Octanols Ultraviolet Rays Analytical chemistry Photoionization Buffers Mass spectrometry Biochemistry High-performance liquid chromatography Mass Spectrometry Analytical Chemistry chemistry.chemical_compound Liquid chromatography–mass spectrometry Dimethyl Sulfoxide Sample preparation Ions Chromatography Atmospheric pressure Organic Chemistry Reproducibility of Results General Medicine Hydrogen-Ion Concentration High-Throughput Screening Assays Partition coefficient Atmospheric Pressure Models Chemical chemistry Chromatography Liquid |
| Zdroj: | Journal of Chromatography A. 1217:1950-1955 |
| ISSN: | 0021-9673 |
| DOI: | 10.1016/j.chroma.2010.01.071 |
| Popis: | A rapid throughput octanol–water lipophilicity measurement based on 96-well shake-flask and LC/UV/APPI/MS is described. The method utilizes central liquid storage where compounds are stored as 10 mM solutions in dimethyl sulfoxide (DMSO). The DMSO is subsequently removed to generate solid like material used for Log D measurement. The removal of DMSO minimizes the concern for potential DMSO cosolvent effect on the measured value. Sample preparation is automated using a liquid handling workstation with 96-well pipetter. Both octanol and buffer phases are quantified using state of the art ultra-high pressure HPLC coupled with a superficially diffused core reversed-phase column and an atmospheric pressure photo ionization mass spectrometer. The throughput of the method is two days for a batch of 96 compounds. The method has been validated using 72 literature compounds with diverse ionization and Log D values ranging from −2 to +6. The observed coefficient of determination r 2 is 0.9973. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect