QSAR Modeling for Acute Toxicity Prediction in Rat by Common Painkiller Drugs

Abstract

Painkiller drugs or analgesics are potent pain reliever chemical agents, which are commonly used in pain therapy. Mathematical modeling by QSAR (quantitative structure activity relationship) methods are well known practices to determine predictive toxicity in biota. Now-a-days, an easy screening of chemicals, QSAR can be done by using several recommended softwares. The present study was carried out by using software namely T.E.S.T. (Toxicity estimation software tool) for rat oral LD50 (median lethal dose) predictive toxicity for common painkiller drugs. These painkiller drugs were selected as 35 compounds and tabulated on the basis characteristics of one non-narcotic viz. acetaminophen, twenty non-steroidal anti-inflammatory such as bromofenac, diclofenac, diflunsial, etodolac, fenoprofen, flurbiprofen, ibuprofen, indomethacin, ketoprofen, ketorolac, maclofenamate sodium, mefenamic acid, meloxicam, nabumetone, naproxen, oxaprozin, phenylbutazone, piroxicam, sulindac and tolmetin as well as fourteen narcotic viz. buprenorphine, butorphanol, codeine, hydrocodone, hydromorphone, levorphanol, meperidine, methadone, morphine, nalbuphine, oxycodone, pentazocine, dextropropoxyphene and tapentadol. The data were tabulated on experimental (bioassay) from ChemIDPlus and predictive toxicity of 30 compounds out of 35 compounds by using T.E.S.T. The predictive data were found by T.E.S.T. that 20 and 10 compounds were very toxic and moderately toxic respectively but not extremely, super toxic and non-toxic in rat model after acute oral exposure. It is suggested to evaluate the predicted data further with other available recommended softwares with different test models like daphnia, fish etc. to know aquatic toxicity when these compounds may discharge into waterbodies.