Using LC Retention Times in Organic Structure Determination: Drug Metabolite Identification.

ABSTRACT:

Background

There is a continued need for improvements in the efficiency of metabolite structure elucidation.

Objective

We propose to take LC Retention Time (RT) into consideration during the process of structure determination.

Methods

Herein, we develop a simple methodology that employs a Chromatographic Hydrophobicity Index (CHI) framework for standardizing LC conditions and introduce and utilize the concept of a predictable CHI change upon Phase 1 biotransformation (CHIbt). Through the analysis of literature examples, we offer a Quantitative Structure-Retention Relationship (QSRR) for several types of biotransformation (especially hydroxylation) using physicochemical properties (clogP, hydrogen bonding).

Results

The CHI system for retention indexing is shown

SUBMITTER: Fitch WL 

PROVIDER: S-EPMC6350196 | biostudies-literature | 2018

REPOSITORIES: biostudies-literature