Chemometric Models for Toxicity Classification Based on NMR Spectra of Biofluids

• Published in: Chemical research in toxicology Vol. 13; no. 6; pp. 471 - 478
• Main Authors: Holmes, Elaine, Nicholls, Andrew W, Lindon, John C, Connor, Susan C, Connelly, John C, Haselden, John N, Damment, Stephen J. P, Spraul, Manfred, Neidig, Peter, Nicholson, Jeremy K
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 01.06.2000
• Subjects: Animals; Biotransformation; Drug-Related Side Effects and Adverse Reactions - classification; Drug-Related Side Effects and Adverse Reactions - urine; Factor Analysis, Statistical; Hydrazines - chemistry; Hydrazines - toxicity; Hydrazines - urine; Kidney Cortex - drug effects; Kidney Cortex - pathology; Liver - drug effects; Liver - pathology; Magnetic Resonance Spectroscopy; Mercuric Chloride - chemistry; Mercuric Chloride - toxicity; Mercuric Chloride - urine; Models, Chemical; pattern recognition; Pattern Recognition, Automated; Rats; Rats, Sprague-Dawley; Rats, Wistar; Reproducibility of Results; Structure-Activity Relationship

1H NMR spectroscopic and pattern recognition (PR)-based methods were used to investigate the biochemical variability in urine obtained from control rats and from rats treated with a hydrazine (a model hepatotoxin) or HgCl2 (a model renal cortical toxin). The 600 MHz 1H NMR spectra of urine samples o...