2017
DOI: 10.1002/etc.3761
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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 comp… Show more

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Cited by 29 publications
(12 citation statements)
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“…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).…”
Section: Methodsmentioning
confidence: 99%
“…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).…”
Section: Methodsmentioning
confidence: 99%
“…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.…”
Section: Introductionmentioning
confidence: 99%
“…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.…”
Section: Introductionmentioning
confidence: 99%