Combined targeted/untargeted analytical and chemometric approaches in the characterization of Daphnia magna metabolomic changes under bisphenol A exposure

Abstract In this study, a combination of target and untargeted analytical chemometric approaches are proposed to assess the metabolic changes freshwater flea Daphnia magna produced by exposure environmental endocrine disruptor, bisphenol A. The extraction procedures were optimized for 23 representative metabolites using different number daphnids two set ups. Control A exposed D. extracted samples then analyzed liquid chromatography coupled Orbitrap high resolution mass spectrometry (LC-Orbitrap MS). targeted analysis selected in control was first used protocol its quantitative performance. second stage, an approach developed identification large unknown expressed or inhibited comparison samples. For purpose, recently Regions Interest - Multivariate Curve Resolution (ROIMCR) procedure as well other methods Principal Component Analysis (PCA) applied data sets gathered approaches. Results interpreted terms effects metabolism on discovery possible biomarkers exposure.