Towards a chromatographic similarity index to establish localized quantitative structure-retention models for retention prediction: Use of retention factor ratio

Tyteca, Eva; Talebi, Mohammad; Amos, Ruth; Park, Soo Hyun; Taraji, Maryam; Wen, Yabin; Szücs, Roman; Pohl, Christopher A.; Dolan, John W.; Haddad, Paul R.

doi:10.1016/j.chroma.2016.09.062

Cited by 32 publications

(51 citation statements)

References 36 publications

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“…Such models regularly require several initial experimental runs, which make this approach time-consuming. Recently some quantitative structure-retention relationship (QSRR) based approaches were also reported for HILIC method development and retention prediction [3,[17][18][19]. In these studies, retention modeling was restricted to small molecules.…”

Section: Introductionmentioning

confidence: 99%

Analysis of recombinant monoclonal antibodies in hydrophilic interaction chromatography: A generic method development approach

Bobály

D’Atri

Beck³

et al. 2017

Journal of Pharmaceutical and Biomedical Analysis

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a b s t r a c tHydrophilic interaction liquid chromatography (HILIC) is a well-established technique for the separation and analysis of small polar compounds. A recently introduced widepore stationary phase expanded HILIC applications to larger molecules, such as therapeutic proteins. In this paper, we present some generic HILIC conditions adapted for a wide range of FDA and EMA approved recombinant monoclonal antibody (mAb) species and for an antibody-drug conjugate (ADC). Seven approved mAbs possessing various isoelectric point (pI) and hydrophobicity as well as a cysteine conjugated ADC were used in this study. Samples were digested by IdeS enzyme and digests were further fragmented by chemical reduction. The resulting fragments were separated by HILIC. The main benefit of HILIC was the separation of polar variants (glycovariants) in a reasonable analysis time at the protein level, which is not feasible with other chromatographic modes. Three samples were selected and chromatographic conditions were further optimized to maximize resolution. A commercial software was used to build up retention models. Experimental and predicted chromatograms showed good agreement and the average error of retention time prediction was less than 2%. Recovery of various species and sample stability under the applied conditions were also discussed.

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Section: Introductionmentioning

confidence: 99%

Analysis of recombinant monoclonal antibodies in hydrophilic interaction chromatography: A generic method development approach

Bobály

D’Atri

Beck³

et al. 2017

Journal of Pharmaceutical and Biomedical Analysis

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“…Another study showed that building models based on clustering the compounds and their similarity (retention factors) appeared to be an effective approach in minimizing the prediction errors in HILIC. 194 The concept of chromatographic similarity in QSRR could be implemented by localized modeling using a measure of similarity that adequately reflects solute retention. A recent review summarized the possibilities of chemometric-assisted method development in HILIC.…”

Section: Automated Tools For Methods Development In Chromatographymentioning

confidence: 99%

Recent Advances in Chromatography for Pharmaceutical Analysis

et al. 2018

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“…[21,25,26] We have also constructed highly accurate local retention models based on chromatographic similarity searching found by comparing retention factors of database compounds with that of the test analyte. [27] Very recently, we have combined structural similarity and chromatographic similarity in an efficient dual filtering approach consisting of three main steps. [28] First, structural similarity was used as a primary filter to identify a subset of database compounds having structural similarity values above a chosen threshold.…”

Section: Introductionmentioning

confidence: 99%

Method Optimisation in Hydrophilic-Interaction Liquid Chromatography by Design of Experiments Combined with Quantitative Structure–Retention Relationships

Taraji

Haddad

2021

Aust. J. Chem.

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Accurate prediction of the separation conditions for a set of target analytes with no retention data available is fundamental for routine analytical assays but remains a very challenging task. In this paper, a quality by design (QbD) optimisation workflow capable of discovering the optimal chromatographic conditions for separation of new compounds in hydrophilic-interaction liquid chromatography (HILIC) is introduced. This workflow features the application of quantitative structureÀretention relationship (QSRR) methodology in conjunction with design of experiments (DoE) principles and was used to carry out a two-level full factorial DoE optimisation for a mixture of pharmaceutical analytes on zwitterionic, amide, amine, and bare silica HILIC stationary phases, with mobile phases containing varying acetonitrile content, mobile phase pH, and salt concentration. A dual-filtering approach that considers both retention time (t R ) and structural similarity was used to identify the optimal set of analytes to train the QSRR in order to maximise prediction accuracy. Highly predictive retention models (average R 2 of 0.98) were obtained and statistical analysis of the prediction performance of the QSRR models demonstrated their ability to predict the retention times of new compounds based solely on their molecular structures, with root-mean-square errors of prediction in the range 7.6-11.0 %. Further, the obtained retention data for pharmaceutical test compounds were used to compute their separation selectivity, which was used as input into a DoE optimiser in order to select the optimal separation conditions. Experimental separations performed under the chosen optimal working conditions showed good agreement with the theoretical predictions. To the best of our knowledge, this is the first study of a QbD optimisation workflow assisted with dual-filtering-based retention modelling to facilitate the method development process in HILIC.

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Towards a chromatographic similarity index to establish localized quantitative structure-retention models for retention prediction: Use of retention factor ratio

Cited by 32 publications

References 36 publications

Analysis of recombinant monoclonal antibodies in hydrophilic interaction chromatography: A generic method development approach

Analysis of recombinant monoclonal antibodies in hydrophilic interaction chromatography: A generic method development approach

Recent Advances in Chromatography for Pharmaceutical Analysis

Method Optimisation in Hydrophilic-Interaction Liquid Chromatography by Design of Experiments Combined with Quantitative Structure–Retention Relationships

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