Predicting biophysical properties of small molecules from chromatographic measurements and the solvation parameter model

IF 3.8 2区化学 Q1 BIOCHEMICAL RESEARCH METHODS

Journal of Chromatography A Pub Date : 2024-10-28 DOI:10.1016/j.chroma.2024.465461

Colin F. Poole , Sanka N. Atapattu

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引用次数: 0

Abstract

Biopartitioning processes are challenging to study and often require the sacrifice of multiple animals. Therefore, it is more practical and cost-effective to correlate these processes with easily determined properties, such as chromatographic retention data, or to make predictions based on structural descriptors such as quantitative structure-property relationships or linear free energy relationships. Abraham's solvation parameter model uses six solute properties to characterize the interactions responsible for the transfer of neutral compounds between immiscible phases in chromatographic or biological systems. This review discusses the prediction of biological properties of small molecules from chromatographic measurements and the solvation parameter model. It covers the characteristics of solute descriptors in the solvation parameter model, as well as experimental approaches for their determination. Additionally, it explores recent applications of the solvation parameter model in characterizing biological systems and its use in identifying surrogate chromatographic models for predicting biological properties.

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通过色谱测量和溶解参数模型预测小分子的生物物理特性。

生物分离过程的研究具有挑战性，通常需要牺牲多只动物。因此，将这些过程与色谱保留数据等易于确定的属性相关联，或根据定量结构-属性关系或线性自由能关系等结构描述符进行预测，更为实用且更具成本效益。亚伯拉罕溶解参数模型使用六种溶质特性来描述色谱或生物系统中不相溶相之间中性化合物转移的相互作用。本综述讨论了通过色谱测量和溶解参数模型预测小分子的生物特性。内容包括溶解参数模型中溶质描述符的特点以及确定这些描述符的实验方法。此外，它还探讨了溶解参数模型在表征生物系统特性方面的最新应用，以及该模型在确定用于预测生物特性的替代色谱模型方面的应用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Chromatography A 化学-分析化学

CiteScore

7.90

自引率

14.60%

发文量

742

审稿时长

45 days

期刊介绍： The Journal of Chromatography A provides a forum for the publication of original research and critical reviews on all aspects of fundamental and applied separation science. The scope of the journal includes chromatography and related techniques, electromigration techniques (e.g. electrophoresis, electrochromatography), hyphenated and other multi-dimensional techniques, sample preparation, and detection methods such as mass spectrometry. Contributions consist mainly of research papers dealing with the theory of separation methods, instrumental developments and analytical and preparative applications of general interest.