Studies on Acute Toxicity of Model Toxins by Proton Magnetic Resonance Spectroscopy of Urine Combined with Two-step Cluster Analysis

1H nuclear magnetic resonance (NMR) spectroscopy and two-step cluster analysis have been used to investigate the acute toxicity of model toxins. Male Wistar rats were treated with following model toxins: α-naphthylisothiocyanate (ANIT) and 2-bromoethanamine hydrobromide (BEA). Urine samples from the rats dosed with these two compounds were collected over a 24-hour-time course and analyzed by 600 MHz 1H NMR spectroscopy. Each NMR spectrum was data-processed to provide 148 intensity-related descriptors of spectra. Urinary spectral data were analyzed by TSCA (two-step cluster analysis) methods and successful classification of the toxicities of model toxins was achieved. The NMR markers of various toxicities induced by model toxins were also clearly provided by TSCA. The combination of NMR and TSCA can be applied to the detection for the NMR markers of novel toxicities and the prediction for the toxicities of other compounds.