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Prediction of Toxicity on the Basis of Metabolites and Patterns of Metabolites

Based on the PCA analysis of compound A and compound B and the subsequent identification and interpretation of metabolites and metabolite patterns, a prediction of toxicity was performed. This prediction is shown in the table below. In addition, an indepentent validation by the gold standard histopathology was performed. The findings by histopathology are also shown in the table. It is visible that the predictions by interpreted metabolite patterns match the findings by histopathology very well.

Compound
Dose
Prediction Liver
Histopathology Liver
Prediction Kidney
Histopathology Kidney
A
High-dose
0
0
0
0
Low-dose
0
0
0
0
B
High-dose
+ +
+ +
+
+
Low-dose
+ +
+ +
0
+
NMR spectrum of a urine sample from a Sprague-Dawley rat.

 

 

 

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