Reithinger M, Arlt W (2009)
Publication Status: Published
Publication Type: Conference contribution, Conference Contribution
Publication year: 2009
Event location: Montreal, QC
URI: https://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=77951589042&origin=inward
For the first time, the a-priori prediction method COSMO-RS is being used to predict liquid chromatographic partitioning coefficients. Previous methods such as Quantitative Structure Property Relationships (QSPR) are based on several adjustable parameters used to describe physico-chemical properties of the mobile and stationary phase in the separation system studied. Due to the empirical parameter fitting, QSPR methods have limited qualities in terms of true predictivity. The COSMO-RS approach replaces adjustable parameters by quantum chemistry. The complete thermodynamic information of the separation system, e.g., the miscibility of the eluent is known. An empirical method showed how to improve these good results. The validation of the method comprises eluent systems such as methanol/water, acetonitrile/water, and reversed solid stationary phases like C1, C3, C8, C18, and phenyl. Silanols were tested as stationary phases to check the assumption of pseudo liquid molecules. The quality of the prediction is dependent on a conformational analysis in the quantum chemistry step. Thus, an a-priori choice for appropriate phases for chromatographic separation systems is possible. Is a tool to guide chemists how to synthesize new phases. This is an abstract of a paper presented at the 8th World Congress of Chemical Engineering (Montréal, Quebec, Canada 8/23-27/2009).
APA:
Reithinger, M., & Arlt, W. (2009). Prediction or the partitioning coefficient in uquid.solid chromatography using Cosmo-RS. In Proceedings of the 8th World Congress of Chemical Engineering: Incorporating the 59th Canadian Chemical Engineering Conference and the 24th Interamerican Congress of Chemical Engineering. Montreal, QC.
MLA:
Reithinger, Martin, and Wolfgang Arlt. "Prediction or the partitioning coefficient in uquid.solid chromatography using Cosmo-RS." Proceedings of the 8th World Congress of Chemical Engineering: Incorporating the 59th Canadian Chemical Engineering Conference and the 24th Interamerican Congress of Chemical Engineering, Montreal, QC 2009.
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