In-silico SMILES-based toxicity prediction of fluorescent dye (Rh-B)

The aim of this study was to investigate the toxicity of Rhodamine B (Rh-B) via computational tools. Rh-B is a fluorescent organic dye and it has much importance because of its photo-physical properties. The ‘International Agency for Research
on Cancer’ classified Rh-B in the risk category for human cancer (CAS No. 81-88-9)This illegally used food colorant was here
assessed for its toxicity via computational tools. For this assessment we used LAZAR Toxicity Predictions, PROTOX and
pkCSM to explore about the pharmacokinetic and toxicological properties of Rh-B. We simulated Rh-B structure based on
SMILES build by ACD/ChemSketch. This assessment shows that Rh-B provides carcinogenic, hepatotoxic risk for humans
with a maximum recommended tolerated dose of 0.423 log(mg/kg/day).