Authors Helman, G; Patlewicz, G; Shah, I in ACADEMIC PRESS INC ELSEVIER SCIENCE published article about in [Helman, G.] ORISE, Oak Ridge, TN USA; [Helman, G.; Patlewicz, G.; Shah, I] US Environm Protect Agcy, Natl Ctr Computat Toxicol, Off Res & Dev, Res Triangle Pk, NC USA in 2019.0, Cited 35.0. Name: 4-Nitrobenzoic acid. The Name is 4-Nitrobenzoic acid. Through research, I have a further understanding and discovery of 62-23-7
Computational approaches have recently gained popularity in the field of read-across to automatically fill data-gaps for untested chemicals. Previously, we developed the generalized read-across (GenRA) tool, which utilizes in vitro bioactivity data in conjunction with chemical descriptor information to derive local validity domains to predict hazards observed in in vivo toxicity studies. Here, we modified GenRA to quantitatively predict point of departure (POD) values obtained from US EPA’s Toxicity Reference Database (ToxRefDB) version 2.0. To evaluate GenRA predictions, we first aggregated oral Lowest Observed Adverse Effect Levels (LOAEL) for 1,014 chemicals by systemic, developmental, reproductive, and cholinesterase effects. The mean LOAEL values for each chemical were converted to log molar equivalents. Applying GenRA to all chemicals with a minimum Jaccard similarity threshold of 0.05 for Morgan fingerprints and a maximum of 10 nearest neighbors predicted systemic, developmental, reproductive, and cholinesterase inhibition min aggregated LOAEL values with R-2 values of 0.23, 0.22, 0.14, and 0.43, respectively. However, when evaluating GenRA locally to clusters of structurally-similar chemicals (containing 2 to 362 chemicals), average R-2 values for systemic, developmental, reproductive, and cholinesterase LOAEL predictions improved to 0.73, 0.66, 0.60 and 0.79, respectively. Our findings highlight the complexity of the chemical-toxicity landscape and the importance of identifying local domains where GenRA can be used most effectively for predicting PODs.
About 4-Nitrobenzoic acid, If you have any questions, you can contact Helman, G; Patlewicz, G; Shah, I or concate me.. Name: 4-Nitrobenzoic acid
Reference:
Phthalazine – Wikipedia,
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