Hepatotoxicity, developmental toxicity, and neurotoxicity risks associated with co-exposure of zebrafish to fluoroquinolone antibiotics and tire microplastics: An in silico study.

This study aimed to investigate the differences in the mechanisms of microscopic hepatotoxicity, developmental toxicity, and neurotoxicity in aquatic organisms co-exposed to styrene-butadiene rubber tire microplastics (SBR TMPs) and fluoroquinolone antibiotics (FQs). We found that hepatotoxicity in zebrafish induced by SBR TMPs and FQs was significantly higher than developmental toxicity and neurotoxicity. Furthermore, the main effects of the FQs primarily manifested as synergistic toxicity, whereas the low- and high-order interactions of the FQs mainly exhibited synergistic and antagonistic effects, respectively.

Molecular design of environment-friendly amide herbicide substitutes with high efficacy, low phytotoxicity and medication safety.

The primary goal of this investigation was to formulate an ecologically sustainable alternative to amide herbicides (AHs) characterized by robust herbicidal effectiveness, minimal corn phytotoxicity, and commendable pharmaceutical safety. We employed comparative molecular similarity index analysis (CoMSIA), a three-dimensional quantitative structure-activity relationship (3D-QSAR) model, which systematically outlined parameters such as herbicidal effectiveness, corn phytotoxicity, and AHs biodegradability. Subsequently, after thorough evaluation, we carefully selected a group of fourteen stable AH-substitute compounds known for their safety and environmental compatibility, considering aspects like pharmacokinetics, toxicokinetics, functional properties, and environmental friendliness.

Microplastics in freshwater food chains: Priority list based on identification of oxidative stress response characteristic.

Exogenous exposure to high concentrations of microplastics (MPs) cause oxidative damage to freshwater food chains (FFCs). Thus, the patterns and mechanisms of oxidative stress responses (OSRs) induced by MPs in FFC organisms were investigated using theoretical simulation methods. Results showed an increasing (reduced) OSR was found in lower trophic levels (higher trophic levels).

Toxicological mechanisms and molecular impacts of tire particles and antibiotics on zebrafish.

Tire microplastics (TMPs) and antibiotics are emerging pollutants that widely exist in water environments. The coexistence of these pollutants poses severe threats to aquatic organisms. However, the toxicity characteristics and key molecular factors of the combined exposure to TMPs in aquatic organisms remain unknown.

Improved microbial-plant soil bioremediation of PAHs and heavy metal through in silico methods.

The combined pollution of polycyclic aromatic hydrocarbons (PAHs) and organic cadmium (Cd) in farmland soils, and the field controlling strategy need to be studied urgently. In this study, 5 PAHs, 5 Cd and 11 soil conditioners were selected to explore the co-exposure risk and remediation efficiency. Firstly, a significant combination Fl-alkylalkoxy cadmium was obtained using forward and reverse methods coupling variation coefficient methods (the combined pollution value was 0.

A review of tire wear particles: Occurrence, adverse effects, and control strategies.

Tire wear particles (TWPs), common mixed particulate emerging contaminants in the environment, have global per capita emissions accounting for 0.23-1.9 kg/year, attracting global attention recently due to their wide detection, small size, mobility, and high toxicity.

The masking phenomenon of microplastics additives on oxidative stress responses in freshwater food chains.

The variability and intrinsic mechanisms of oxidative stress induced by microplastics at different trophic levels in freshwater food chains are not well understood. To comprehensively assess the oxidative stress induced by polystyrene microplastics (PS-MPs) in freshwater food chains, the present study first quantified the oxidative stress induced by PS-MPs in organisms at different trophic levels using factorial experimental design and molecular dynamics methods. Then focuses on analyzing the variability of these responses across different trophic levels using mathematical statistical analysis.

Identification and Mechanistic Analysis of Toxic Degradation Products in the Advanced Oxidation Pathways of Fluoroquinolone Antibiotics.

The degradation of fluoroquinolones (FQs) via advanced oxidation processes (AOPs) is a promising avenue, yet the complete mineralization of certain FQ molecules remains elusive, raising concerns about the formation of toxic by-products. This study delineates five primary AOP degradation pathways for 16 commercially available FQ molecules, inferred from existing literature. Density functional theory (DFT) was employed to calculate the bond dissociation energies within these pathways to elucidate the correlation between bond strength and molecular architecture.

Exposure estimation and neurotoxicity inhibition of dioxins in sensitive populations near domestic waste incineration plant through adverse outcome pathway.

The neurotoxicity induced by dioxins has been recognized as a serious concern to sensitive population living near waste incineration plants. However, investigating the intracellular neurotoxicity of dioxin in humans and the corresponding mitigation strategies has been barely studied. Thus, a domestic waste incineration plant was selected in this study to characterize the neurotoxicity risks of sensitive populations by estimating the ratio of dioxin in human cells using membrane structure dynamics simulation; and constructing a complete dioxin neurotoxicity adverse outcome pathway considering the binding process of AhR/ARNT dimer protein and dioxin response element (DRE).

Improved microalgae carbon fixation and microplastic sedimentation in the lake through in silico method.

The impact of microplastics in lake water environments on microalgae carbon fixation and microplastic sedimentation has attracted global attention. The molecular dynamic simulation method was used to design microplastic additive proportioning schemes for improving microalgae carbon fixation and microplastic sedimentation. Results showed that the harm of microplastics can be effectively alleviated by adjusting the proportioning scheme of plastic additives.

Reduced bacterial resistance antibiotics with improved microbiota tolerance in human intestinal: Molecular design and mechanism analysis.

Antibiotic selectivity and bacterial resistance are critical global public health issues. We constructed a multi-class machine learning model to study antibiotic effects on human intestinal microbiota abundance and identified key features. Binding energies of β-lactam antibiotics with Escherichia coli PBP3 mutant protein were calculated, and a 2D-QSAR model for bacterial resistance was established.

Microplastics in cultivated soil environment: Construction of toxicity grading evaluation system, development of priority control checklist, and toxicity mechanism analysis.

The present study aimed to comprehensively evaluate the toxicological effects of microplastics (MPs) on cultivated soil quality. Based on improved G1 evaluation method, we first constructed a grading evaluation system comprising of the indicators of toxicological effects of cultivated soil quality under MPs exposure, while focusing on types of MPs that had significant/non-significant toxicity effects. Furthermore, we verified reliability of screening results of significance-links at each level, using several data processing methods.

Innovative screening for functional improved aromatic amine derivatives: Toxicokinetics, free radical oxidation pathway and carcinogenic adverse outcome pathway.

Aromatic amines, one of the most widely used low-cost antioxidants in rubbers, have been regarded as pollutants with human health concerns. To overcome this problem, this study developed a systematic molecular design, screening, and performance evaluation method to design functionally improved, environmentally friendly and synthesizable aromatic amine alternatives for the first time. Nine of 33 designed aromatic amine derivatives have improved antioxidant property (lower bond dissociation energy of N-H), and their environmental and bladder carcinogenicity impacts were evaluated through toxicokinetic model and molecular dynamics simulation.

Bidirectional selection of the functional properties and environmental friendliness of organophosphorus (OP) pesticide derivatives: Design, screening, and mechanism analysis.

Organophosphorus pesticides (OPs) are widely used in agricultural production, but the resulting pollution and drug resistance have sparked widespread concern. Therefore, this paper built a model to design OP substitute molecules with high functionality and environmental friendliness, as well as conducted various human health and ecological environment evaluations, synthetic accessibility screening, and easy detection screening. The functionality of the two OP substitute molecules, DIM-100 and DIM-164, increased by 22.

Source toxicity characteristics of short- and medium-chain chlorinated paraffin in multi-environmental media: Product source toxicity, molecular source toxicity and food chain migration control through silica methods.

Short and medium-chain chlorinated paraffin (SCCP/MCCP) have been widely studied because of their extensive environmental hazards. In this study, product source toxicity, molecular source toxicity and food chain migration of SCCP and MCCP in multi-environmental media were comprehensively considered. The additive combination of SCCP and MCCP in the air, water and soil environment was adjusted, and PVC, PU and rubber products with the lowest source toxicity were screened.

Synthesis of Synthetic Musks: A Theoretical Study Based on the Relationships between Structure and Properties at Molecular Scale.

Synthetic musks (SMs), as an indispensable odor additive, are widely used in various personal care products. However, due to their physico-chemical properties, SMs were detected in various environmental media, even in samples from arctic regions, leading to severe threats to human health (e.g.

Potential Toxicity Risk Assessment and Priority Control Strategy for PAHs Metabolism and Transformation Behaviors in the Environment.

In this study, 16 PAHs were selected as the priority control pollutants to summarize their environmental metabolism and transformation processes, including photolysis, plant degradation, bacterial degradation, fungal degradation, microalgae degradation, and human metabolic transformation. Meanwhile, a total of 473 PAHs by-products generated during their transformation and degradation in different environmental media were considered. Then, a comprehensive system was established for evaluating the PAHs by-products' neurotoxicity, immunotoxicity, phytotoxicity, developmental toxicity, genotoxicity, carcinogenicity, and endocrine-disrupting effect through molecular docking, molecular dynamics simulation, 3D-QSAR model, TOPKAT method, and VEGA platform.

Novel control strategies for the endocrine-disrupting effect of PAEs to pregnant women in traffic system.

Traffic-related air pollution has become a global issue, and scientific regulation measures are urgently needed to reduce traffic pollution. Phthalates (PAEs) have been widely detected in the traffic environment; thus, they were chosen as target pollutants because of their endocrine-disrupting effects. The pathways of action and mechanisms of PAEs' endocrine-disrupting effects in pregnant women through inhalation were deduced.

Efficient and synergistic degradation of fluoroquinolones by bacteria and microalgae: Design of environmentally friendly substitutes, risk regulation and mechanism analysis.

Fluoroquinolones (FQs) are widely used as antimicrobial agents, and their nonbiodegradable in sewage has become an increasingly concerning. High-biochemical substitutes of FQs were designed with bacteria and microalgae as driving forces of biodegradation, and this is the first study on efficient synergistic degradation of FQs by multiple microorganisms. Among 143 designed FQ substitutes, only one was screened with high biodegradability (increased by 120.