In vivo toxicity of nitroaromatic compounds to rats: QSTR modelling and interspecies toxicity relationship with mouse

Hao, Yuxing; Sun, Guizhi; Fan, Ting; Tang, Xiaoyu; Zhang, Jing; Liu, Yongdong; Zhang, Na; Zhao, Lu; Zhong, Rugang; Peng, Yongzhen

doi:10.1016/j.jhazmat.2020.122981

Cited by 42 publications

(23 citation statements)

References 72 publications

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“…For rodent acute toxicity, lots of QSAR models have been constructed by using rat or mouse as experimental objects [47,48,[55][56][57][58]. QSAR models based on the simple representation of molecular structure (SiRMS) method were constructed by Kuz'min et al, to predict the rat oral acute toxicity (LD50) of 28 NACs [59].…”

Section: Qsar Studies On Rodentsmentioning

confidence: 99%

“…The insertion of chlorine in ortho-position to the nitro group apparently enhances the toxicity while the second chlorine insertion in para-position significantly reduces the toxicity. Furthermore, recently, Hao et al, performed the QSTR modeling of the rat acute oral toxicity of NACs and constructed an interspecies QTTR models between rat and mouse [55]. Seven simple 2D descriptors were utilized to achieve good prediction ( = 0.7003, 0.7292, 0.5628; 0.7458, 0.7340, 0.7993, 0.7593, 0.5024).…”

Section: Qsar Studies On Rodentsmentioning

confidence: 99%

“…Specifically, the van der Waals surface area, the presence of C-F at topological distance 6, and high frequency of C-N at topological distance 9 directly affect the acute oral toxicity of NACs to rat. The rat-mouse and mouse-rat interspecies QTTR models also had excellent internal and external predictive performance and thus can be used for interspecies data gap filling [55]. More importantly, the models were used for a true external set containing hundreds of NACs without experimental values; the AD analysis showed that more than 90% compounds fell within the AD of the models.…”

Section: Qsar Studies On Rodentsmentioning

confidence: 99%

“…More importantly, the models were used for a true external set containing hundreds of NACs without experimental values; the AD analysis showed that more than 90% compounds fell within the AD of the models. To better comprehend the mechanism of NACs acute toxicity in mammals, the authors also developed QSAR models by using lipophilic descriptor logP as the only descriptor, showing a poor correlation between the rat acute toxicity of NACs and logP [55]. Unlike aquatic toxicity, logP (logKOW) has little impact on the rat acute toxicity of NACs.…”

Section: Qsar Studies On Rodentsmentioning

confidence: 99%

“…Although their models were derived from simple parameters, a satisfying correlation was exhibited: 0.850, 0.867, 0.864, 0.896. Compared with using complex quantum chemistry descriptors like other studies mentioned in this review [47,48,51,55,57,58], which usually are calculated from various softwares, the utilization of more interpretable descriptors inspires us with a new and simple approach to comprehend the structure-toxicity relationship of NACs.…”

Section: Qsar Studies On Rodentsmentioning

confidence: 99%

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Quantitative Structure-Activity Relationship (QSAR) Studies on the Toxic Effects of Nitroaromatic Compounds (NACs): A Systematic Review

Huang

Sun

Zhao

et al. 2021

IJMS

Self Cite

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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.

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Section: Qsar Studies On Rodentsmentioning

confidence: 99%

Section: Qsar Studies On Rodentsmentioning

confidence: 99%

Section: Qsar Studies On Rodentsmentioning

confidence: 99%

Section: Qsar Studies On Rodentsmentioning

confidence: 99%

Section: Qsar Studies On Rodentsmentioning

confidence: 99%

See 3 more Smart Citations

Quantitative Structure-Activity Relationship (QSAR) Studies on the Toxic Effects of Nitroaromatic Compounds (NACs): A Systematic Review

Huang

Sun

Zhao

et al. 2021

IJMS

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Exploration of Novel “Ferroxazide/Ferrazone” Derivatives as Antitrypanosomatid Agents: Design, Synthesis, and Biological Efficacy

Kannigadu,

Janse van Rensburg,

Aucamp

et al. 2024

Applied Organom Chemis

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Trypanosomatids are the etiologic agents of numerous parasitic diseases that cause significant morbidity and mortality in millions of people and animals around the world. Approved antitrypanosomatid agents are limited by several drawbacks, such as severe toxicity, lengthy treatment, need for hospitalization, and susceptibility to drug resistance. Consequently, parasitic diseases remain a substantial public health problem, and new drugs are required, especially drugs suitable for rural health systems that have limited resources. In an attempt to find antitrypanosomatid agents to address this problem, we report here on the synthesis and biological efficacy of ferrocene derivatives of nifuroxazide and nitrofurazone, which were designed by replacing the nitrofuran scaffold within their structures with the ferrocene moiety. The 1,2‐disubstituted ferrocene intermediates 8 and 9, featuring amine and carboxaldehyde groups, exhibited the best in vitro antiamastigote activity against Leishmania major strain NIH S and Leishmania donovani strain 9515, respectively. Ferroxazide derivative 15 was revealed as a mammalian cell nontoxic hit compound against Trypanosoma congolense strain IL3000 trypomastigotes; however, no in vivo treatment efficacy was observed against T. congolense strain IL3000‐infected BALB/c mice during a preliminary animal study. The synthesized ferrocene derivatives were poorly soluble in the in vitro and in vivo testing media, hindering uniform sampling and dosing. This study's outcome indicates that replacing the 5‐nitrofuran moiety with ferrocene did not increase antitrypanosomatid activity compared to the nitrofuran parent drugs nifuroxazide and nitrofurazone.

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The rat acute oral toxicity of trifluoromethyl compounds (TFMs): a computational toxicology study combining the 2D-QSTR, read-across and consensus modeling methods

Lu,

Wang,

Chen

et al. 2024

Arch Toxicol

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In vivo toxicity of nitroaromatic compounds to rats: QSTR modelling and interspecies toxicity relationship with mouse

Cited by 42 publications

References 72 publications

Quantitative Structure-Activity Relationship (QSAR) Studies on the Toxic Effects of Nitroaromatic Compounds (NACs): A Systematic Review

Quantitative Structure-Activity Relationship (QSAR) Studies on the Toxic Effects of Nitroaromatic Compounds (NACs): A Systematic Review

Exploration of Novel “Ferroxazide/Ferrazone” Derivatives as Antitrypanosomatid Agents: Design, Synthesis, and Biological Efficacy

The rat acute oral toxicity of trifluoromethyl compounds (TFMs): a computational toxicology study combining the 2D-QSTR, read-across and consensus modeling methods

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