Multispecies QSAR Modeling for Predicting the Aquatic Toxicity of Diverse Organic Chemicals for Regulatory Toxicology

2014 ◽  
Vol 27 (5) ◽  
pp. 741-753 ◽  
Author(s):  
Kunwar P. Singh ◽  
Shikha Gupta ◽  
Anuj Kumar ◽  
Dinesh Mohan
Keyword(s):  
Aquatic Toxicity ◽  
Organic Chemicals ◽  
Qsar Modeling ◽  
Regulatory Toxicology

CORAL: QSAR modeling of toxicity of organic chemicals towards Daphnia magna

2012 ◽  
Vol 110 (1) ◽  
pp. 177-181 ◽  
Author(s):  
A.P. Toropova ◽  
A.A. Toropov ◽  
S.E. Martyanov ◽  
E. Benfenati ◽  
G. Gini ◽  
...  
Keyword(s):  
Daphnia Magna ◽  
Organic Chemicals ◽  
Qsar Modeling

QSARs based on fuzzy adaptive least-squares analysis for the aquatic toxicity of organic chemicals

1992 ◽  
Vol 11 (7) ◽  
pp. 953-959 ◽  
Author(s):  
Qian Liu ◽  
Shuichi Hirono ◽  
Yasuo Matsushita ◽  
Ikuo Moriguchi
Keyword(s):  
Least Squares ◽  
Aquatic Toxicity ◽  
Organic Chemicals ◽  
Fuzzy Adaptive

Relationships between exposure and dose in aquatic toxicity tests for organic chemicals

2014 ◽  
Vol 33 (9) ◽  
pp. 2038-2046 ◽  
Author(s):  
Donald Mackay ◽  
Lynn S. McCarty ◽  
Jon A. Arnot
Keyword(s):  
Aquatic Toxicity ◽  
Toxicity Tests ◽  
Organic Chemicals

QSAR Modeling of Aquatic Toxicity of Cationic Polymers

2021 ◽  
pp. 433-451
Author(s):  
Hans Sanderson ◽  
Pathan M. Khan ◽  
Supratik Kar ◽  
Kunal Roy ◽  
Anna M.B. Hansen ◽  
...  
Keyword(s):  
Aquatic Toxicity ◽  
Cationic Polymers ◽  
Qsar Modeling

scholarly journals Assessment of predictive models for estimating the acute aquatic toxicity of organic chemicals

2016 ◽  
Vol 18 (16) ◽  
pp. 4432-4445 ◽  
Author(s):  
Fjodor Melnikov ◽  
Jakub Kostal ◽  
Adelina Voutchkova-Kostal ◽  
Julie B. Zimmerman ◽  
Paul T. Anastas
Keyword(s):  
Predictive Models ◽  
In Silico ◽  
Aquatic Toxicity ◽  
Organic Chemicals ◽  
Toxicity Data ◽  
Acute Aquatic Toxicity ◽  
Data Gaps

In silico toxicity models are critical in addressing experimental aquatic toxicity data gaps and prioritizing chemicals for further assessment.

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

2016 ◽  
Vol 52 ◽  
pp. 9-18
Author(s):  
Jinia Sinha Roy ◽  
Kaushik Gupta ◽  
Soumendra Nath Talapatra
Keyword(s):  
Pain Therapy ◽  
Aquatic Toxicity ◽  
Lethal Dose ◽  
Software Tool ◽  
Quantitative Structure Activity Relationship ◽  
Oral Exposure ◽  
Toxicity Prediction ◽  
Qsar Modeling ◽  
Chemical Agents ◽  
Test Models

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.

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