Abstract
Nitroaromatic compounds (NACs) are ubiquitous in the environment due to their extensive industrial applications. The recalcitrance of NACs causes their arduous degradation, subsequently bringing about potential threats to human health and environmental safety. The problem of how to effectively predict the toxicity of NACs has drawn public concern over time. Quantitative structure–activity relationship (QSAR) is introduced as a cost-effective tool to quantitatively predict the toxicity of toxicants. Both OECD (Organization for Economic Co-operation and Development) and REACH (Registration, Evaluation and Authorization of Chemicals) legislation have promoted the use of QSAR as it can significantly reduce living animal testing. Although numerous QSAR studies have been conducted to evaluate the toxicity of NACs, systematic reviews related to the QSAR modeling of NACs toxicity are less reported. The purpose of this review is to provide a thorough summary of recent QSAR studies on the toxic effects of NACs according to the corresponding classes of toxic response endpoints.
Highlights
We aim to summarize recent advances in Quantitative structure– activity relationship (QSAR) studies of Nitroaromatic compounds (NACs) according to the corresponding classes of toxic response endpoints
According to the prediction of QSAR models, descriptors including electrophilic index (ω), hydrophobicity, ELUMO, partial atomic charge on the carbon attached to the nitro group, the sum of molar refractivity of substituents at the ortho positions (MRo ), diNO2 (I), and dipole moment can account for the complex mutagenicity of NACs—from the preliminary permeation to final base-pair mutations
QSAR studies on toxicities of NACs are classified into different genres
Summary
Publisher’s Note: MDPI stays neutral with regard to jurisdictional claims in published maps and institutional affiliations. Nitroaromatic compounds (NACs) are a type of aromatic compound with at least one nitro group (-NO2 ) located at the benzene ring. They comprehensively exist in the atmospheric, aquatic, and terrestrial environment, as well as human foods. The nitro group on benzene ring delocalizes π-electrons of the ring, satisfying the deficiency of its own charge [1]. This unique structure enables NACs to exhibit various applications. The electron-withdrawing nitro groups cause NACs to be recalcitrant for degradation [8]. The contamination of NACs poses a serious threat to the ecological environment and human health
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