In vivo toxicity of nitroaromatics: A comprehensive quantitative structure–activity relationship study

Abstract

The toxicity data of 90 nitroaromatic compounds related to their 50% lethal dose concentration for rats (LD50) were analyzed to develop quantitative structure-activity relationship (QSAR) models. Quantum-chemically calculated descriptors together with molecular descriptors generated by DRAGON, PaDEL, and HiT-QSAR software were utilized to build QSAR models. Quality and validity of the models were determined by internal and external validation techniques. The results show that the toxicity of nitroaromatic compounds depends on various factors, such as the number of nitro-groups, the topological state, and the presence of certain structural fragments. The developed models based on the largest (to date) dataset of nitroaromatics in vivo toxicity showed a good predictive ability. The results provide important input that could be applied in a preliminary assessment of nitroaromatic compounds' toxicity to mammals. Environ Toxicol Chem 2017;36:2227-2233. © 2017 SETAC.

Enhanced Photocatalytic CO2 Reduction by Novel Designed Porphyrin-Based MOFs: From Accurate QSPR Model to Experimental Exploration

“…A data set of porphyrin-based MOF compounds (containing different porphyrin ligands as organic linkers), with experimental information about their photocatalytic activities for CO 2 reduction, was provided and divided into a training and a test set, 80% of data as a training set and 20% as a test set (the 80/20 rule, Pareto’s principle) ( Table 1 ). 20 The training set was applied to make an MLR model, and the testing set was used to validate the model. Molecular structures of porphyrin linkers available in MOF structures for training and test sets are listed in Table S1 (Supplementary Information).…”

An Integrated Workflow Assisted by In Silico Predictions To Expand the List of Priority Polycyclic Aromatic Compounds

“…It is exemplified by screening persistent organic pollutants, 30,31 identifying chemical mutagens and carcinogens, 32,33 and predicting biological activities of compounds. 34,35 Regarding these obstacles for chemical identification and prioritization, an integrated workflow was thus developed with the main purposes: (1) to accomplish the comprehensive identification of PAC analogues assisted by augmented mass spectra and RIs based on in silico predictions, (2) to achieve a more thorough health risk assessment by classifying and predicting the toxicity of less well-studied PACs using multiple QSAR models, and (3) to compile an extended list of priority PACs through relative ranking by the ToxPi approach to inform a practical pollution control strategy.…”

Pretreatment of mosquito larvae with ultraviolet-B and nitropolycyclic aromatic hydrocarbons induces increased sensitivity to permethrin toxicity

“…Several NPAHs are toxic pollutants to environment, since they share the same properties as agrochemicals, making them hazardous to human health ( Tiwari et al., 2019 ). The nitroaromatic component (monocyclic and heterocyclic) can interact with genetic material and cause genotoxicity were extensively studied and evaluated ( Purohit and Basu, 2000 ; Singh et al., 2015 ; Gooch et al., 2017 ; Basu, 2018 ). Nitroaromatic and oxidation/reduction components can directly damage DNA or form oligomers that cause mutagenesis due to nucleotide misincorporation during DNA replication.…”