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Toxics · 2025 ·Vol. 13 ·期 4 ·274 · IF 4.1

Mechanistic Insights into 3-Isopropylphenol-Induced Neurotoxicity in Zebrafish: A Network Toxicology and Molecular Docking Approach

Jie Gu,Huilin Jin,Jun Hu,Jian Wang,Daqiang Yin

Endocrine-disrupting chemicals (EDCs) are exogenous substances discharged into the environment through human activities. 3-Isopropylphenol, a typical alkylphenol-based EDC, has been extensively studied due to its broad application and potential ecological impacts. However, the mechanism of its neurotoxicity remains unclear. In this study, the neurotoxic effects of 3-isopropylphenol were examined using the zebrafish model. We predicted its potential toxic mechanisms and action targets using network toxicology and molecular docking and verified them via RT-qPCR. Results showed that 3-isopropylphenol exposure inhibits the cAMP/PKA signaling pathway in zebrafish larvae, promoting apoptosis, impairing neural development, and suppressing locomotor behavior. These findings enhance our understanding of the toxic effects and mechanisms of 3-isopropylphenol on zebrafish larval neural development and aid in evaluating its potential ecological hazards.

CAS / MDL: 618-45-1
研究领域: 毒理学 · 环境科学 · 分子生物学
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ACS Applied Materials & Interfaces · 2024 · IF 8.3

Tailoring Multifunctional Amine Salts Based on Anisole Liquid Soaking for Fabricating Efficient and Stable Perovskite Solar Cells

Wenwen Zheng,Tian Xia,Xueqi Zhang,Junzhe Han,Yingying Li,Nan Tian,Guoyuan Zheng,Jilin Wang,Yong Peng,Disheng Yao,Fei Long

The post-treatment based on spin-coating (SC) organic amine salts is commonly used for surface modification of perovskite films to eliminate defects. However, there is still a lack of systematic study and a unified understanding of the functions and mechanisms of different organic amine salts. The SC method is also not conducive to the industrialization of solar cells. In this work, we study three different organic amine salts, and a passivation strategy for perovskite films based on green anisole liquid soaking (ALS) has been developed. Phenylethylammonium iodide (PEAI), diethylamine hydroiodide (DEAI), and guanidine hydroiodide (GAI) organic amine salt passivators are selected to modify perovskite films, and their effect and working mechanism are also systematically estimated. It is found that PEAI passivates shallow-level defects on the surface of perovskite films, while DEAI incorporates into the perovskite lattice to suppress point defects, and GAI eliminates excess PbI2 residuals in perovskite films. These three organic-amine-salt-modified devices achieve enhanced power conversion efficiencies (PCE) of 21.82% (PEAI-ALS), 21.74% (DEAI-ALS), and 22.21% (GAI-ALS), which is much higher than that of the pristine device without treatment (19.95%). The PCE of the PEAI-ALS device retains nearly 94% of the initial efficiency after 1200 h in unpackaged conditions and about 40% ambient humidity, achieving the best stability performance. Particularly, the PEAI-ALS device has the best comprehensive performance in efficiency and stability. And PEAI is estimated by the SC method and ALS method, and it is found that the PEAI-ALS device achieves a higher PCE compared to the PEAI-SC device (21.51%). We believe that the post-treatment based on a combination of appropriate amine salts and ALS enables a universal approach for fabrication of perovskite solar cells with enhanced photovoltaic performance.

CAS / MDL: 13450-90-3
研究领域: 材料科学 · 光伏技术 · 化学工程
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SEPARATION AND PURIFICATION TECHNOLOGY · 2019 · IF 5.107

Oxidative paraben removal with chlorine dioxide: Reaction kinetics and mechanism

Qianhui Mao,Qi Li,Huimin Li,Shoujun Yuan,Jibiao Zhang

This study investigated the reactivity and mechanism of paraben oxidization by chlorine dioxide. Degradation kinetics of methylparaben (MeP) and propylparaben (PrP) followed pseudo-first-order kinetics, and were studied in a pH range of 4.0–7.0 at 15 ± 1 °C. The k app values were 84.3 M −1 ·s −1 and 83.2 M −1 ·s −1 for MeP and PrP, respectively, when pH value was 5.0 and the temperature was 15 ± 1 °C. The rate constants depended on the solution pH, temperature, humic acid, and HCO 3 – concentrations. At pH values of 4–5.0, k app increased slowly, while at a pH value of 7.0, k app increased rapidly. The reaction rate constants increased with increasing temperature. Furthermore, the reaction rate was inhibited by humic acid addition, while the reaction rate increased after addition of HCO 3 – . Two main degradation products were identified by GC–MS and the reaction pathways were proposed.

研究领域: 环境科学 · 化学工程
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MICROPOROUS AND MESOPOROUS MATERIALS · 2023 · IF 5.2

Hierarchical ZSM-5 zeolite using amino acid as template: Avoiding phase separation and fabricating an ultra-small mesoporous structure

Yixuan Zheng,Weiwei Ning,Quanhua Wang,Xueling Wei,Xingyang Li,Meng Pan

Hierarchical ZSM-5 was successfully prepared using l -carnitine and l -lysine as mesoporous templates, and the influence of the dosage of “secondary template” represented by l -carnitine on the formation of hierarchical zeolite was investigated in detail. Powder X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), nitrogen adsorption-desorption, nuclear magnetic resonance (NMR), thermogravimetric-derivative thermogravimetry (TG-DTG), pyridine infrared and temperature programmed desorption of ammonia (NH 3 -TPD) were used to characterize the structural and textural properties of the as-prepared samples. The results showed that the hydrophilic property of the amino acid template overcame the phase separation and constructed a mesoporous system with an ultra-small size of 2–10 nm in the as-synthesized zeolite crystals. Not only the morphology and grain size, but also the Si/Al ratio and then the acidity of zeolite were affected by the “secondary template”. Catalytic cracking of triisopropylbenzene was chosen as a probe reaction so as to investigate the effect of the fabricated hierarchical porous system on the catalytic performances of the catalysts. The results showed that the introduction of hierarchical pores elevated the external surfaces of the catalyst and therefore significantly improved the catalytic cracking performance of the catalyst for the heavy molecules triisopropylbenzene. At the same time, the introduced mesopore structure also gave the macromolecule reactant a hierarchically cracking process because of the acid active sites located in the different spaces.

研究领域: 材料科学 · 催化化学
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Energies · 2025 ·Vol. 18 ·期 10 ·2419 · IF 3.2

Experimental and Kinetic Simulation Study of the High-Temperature Pyrolysis of 1,2,4-Trimethylbenzene, 1,3,5-Trimethylbenzene and n-Propylbenzene

Yujia Feng,Jing Li,Gengqi Liu,Da Yao,Jinhua Li,Quan-De Wang,Zhaowen Wang,Jinhu Liang

This paper reports a comparative study on the high temperature pyrolysis characteristics of three C9H12isomers, including n-propylbenzene (PBZ), 1,3,5-trimethylbenzene (T135MBZ), and 1,2,4-trimethylbenzene (T124MBZ), via single-pulse shock tube (SPST) experiments and kinetic simulations. The SPST experiments were conducted in the temperature range of 1100–1700 K, at pressures of 10 bar and 15 bar, with a fixed fuel concentration of 200 ppm. The reaction time was approximately 1.8 ms for all of the experiments. The distributions of the pyrolysis products were quantitatively analyzed as functions of pressure and temperature. A detailed kinetic mechanism was used to simulate the experimental results, and it is demonstrated that the mechanism can capture the pyrolysis characteristics reasonably well. Both experimental and simulation results reveal that PBZ exhibits higher fuel reactivity than T124MBZ and T135MBZ under the studied conditions. Pyrolysis of all three C9H12isomers generates key soot precursors, including acetylene and benzene. Sensitivity and rate-of-production (ROP) analyses indicate similar primary pyrolysis pathways. The benzyl radical is first formed through the dehydrogenation reaction and then it undergoes a series of decomposition reactions leading to the detected small hydrocarbon species. This study not only provides an in-depth understanding of the high temperature pyrolysis characteristics of the three C9H12isomers, but also provides essential validation data for the development and optimization of chemical kinetic mechanisms for alkyl aromatic hydrocarbons.

研究领域: 化学工程 · 燃烧科学 · 反应动力学
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BIOTECHNOLOGY & BIOTECHNOLOGICAL EQUIPMENT · 2020 · IF 1.186

New expression system to increase the yield of phloroglucinol

Shan Yuan,Rubing Zhang,Yujin Cao,Jing Guo,Mo Xian,Wei Liu

Phloroglucinol (PG) is an important chemical that has been produced in engineered E. coli. Low yield and high cost are the bottlenecks that limit the industrialisation and popularisation of PG biosynthesis. In this study, a new expression system (pNEW vector) was developed for PG biosynthesis by using inexpensive p-isopropylbenzoate (cumate) as the inducer, and the copy number control element (rop) was added to optimise the original pNEW vector, which not only promoted the PG yield, but also reduced the leakage expression. Compared to traditional IPTG inducible expression system, 2-fold enhancement of PG yield was obtained with optimised expression system and the cost of inducer was reduced to 1/9. These results provide technical support for the biosynthesis of PG and reference for the selection of induced expression systems for other chemical biosynthesis.

研究领域: 生物技术 · 生物化工 · 代谢工程
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JOURNAL OF CHROMATOGRAPHY A · 2019 · IF 3.858

Fabrication of functionalized magnetic microspheres based on monodispersed polystyrene for quantitation of allyl-benzodioxoles coupled with gas chromatography and mass spectrometry

Xiujun Cao,Qiyue Xie,Song Zhang,Hanlin Xu,Jie Su,Jiabin Zhang,Chunhui Deng,Guoxing Song

Monodispersed magnetic microspheres were synthesized by the magnetization of the aminized polystyrene cores and the subsequent polymerization of allyl glycidyl ether, divinylbenzene and N-vinyl-2-pyrrolidone, which exhibited excellent monodispersity in aqueous solution and high efficiency for allyl-benzodioxoles extraction. Various techniques, including scanning electron microscopy (SEM), transmission electron microscopy (TEM), Fourier-transform infrared spectroscopy (FT-IR) and vibrating sample magnetometry (VSM) were employed to characterize the composites. Coupled with gas chromatography-mass spectrometry (GC–MS), a sensitive and simple magnetic solid phase extraction (MSPE) procedure based on the prepared microspheres was established for determination of allyl-benzodioxoles in cola-flavoured drinks. The factors affecting the extraction procedure, such as pH value, adsorbent amount, adsorption time, desorption solution and desorption time were optimized. The developed method was characterized by a high recovery (spiked at 5 μg L −1 , 25 μg L −1 and 250 μg L −1 ), a low detection limit (0.05 μg L −1 for safrole and 0.08 μg L −1 for myristicin), a good linearity (correlation coefficients higher than 0.9990 for both) and a satisfactory repeatability (relative standard deviation below 3.7% for both, n = 3). The approach proposed here was confirmed to be fast and reliable for quantitative analysis of allyl-benzodioxoles in cola samples, especially at a trace level.

研究领域: 分析化学 · 材料科学
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MICROPOROUS AND MESOPOROUS MATERIALS · 2021 · IF 5.455

A facile organic-free synthesis of high silica zeolite Y with small crystal in the presence of Co2+

Bo Meng,Shenyong Ren,Zhi Li,Suofu Nie,Xinyue Zhang,Weiyu Song,Qiaoxia Guo,Baojian Shen

The direct synthesis of zeolite Y with high SiO 2 /Al 2 O 3 (SAR > 6.0) and small crystal size is a great challenge. The conventional production of high silica Y usually involves organic template into the synthesis system, which takes high cost. Here, zeolite Y with SAR of 6.15 and small crystal size via introducing Co 2+ in a facile one-step hydrothermal method without organic template was achieved. The SAR increased from 5.2 to 6.15 compared to normal NaY, and the crystal size decreased to 50%. The introduction of Co 2+ in synthesis system affects the formation of 5-coordination intermediate ( M-O -Si )* around Co 2+ during crystallization process which is the critical factor to nucleation. The stability of ( Co–O –Si )* is weaker than that of ( Al–O –Si )*, which leads to the increase of SAR around Co 2+ . The microcrystals of Co(OH) 2 provide adhesive surface for the amorphous material and promote nucleation. The zeolite Y shows good performance in the cracking of 1,3,5-triisopropylbenzene because of larger surface area and more active sites being exposed. This is a new strategy for industrial synthesis of high SiO 2 /Al 2 O 3 and small crystal size zeolite Y.

研究领域: 材料科学 · 化学工程 · 催化
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DESALINATION · 2025 · IF 9.8

Theory-guided design of high-efficiency lithium extraction system for high Mg/Li ratio brines

Qibiao Chen,Chao Qian,Shaodong Zhou

Global demand for lithium necessitates efficient extraction technologies, especially from low-quality brines with high magnesium-to‑lithium (Mg/Li) ratios, where conventional methods falter. This study presents a novel, quantum chemistry-guided methodology for the rational design of solvent extraction systems to address this challenge. By evaluating lithium binding affinities, triisopropylphenyl phosphate (TiPPP) was identified as a superior extractant. When formulated into an TiPPP-FeCl 3 system, it demonstrated exceptional performance under optimized conditions (90 % vol extractant, Fe/Li molar ratio of 1.2, O/A ratio of 1). In a single stage, the system achieved a lithium extraction efficiency of 92.8 %, corresponding to a remarkable Li/Mg separation factor of 1699. After scrubbing and stripping, the Mg/Li mass ratio in the final product was reduced to 0.0199, a 4156-fold decrease from the initial brine (82.7), outperforming the conventional tributyl phosphate (TBP)-FeCl 3 system. A combination of DFT calculations and spectroscopic analyses (Infrared spectroscopy, Ultraviolet spectroscopy, Raman spectroscopy, and electrospray ionization mass spectrometry) confirmed that the high selectivity is governed by both the electronic environment of the phosphoryl (P=O) group and the steric hindrance effects. This study not only presents a high-performance system for direct lithium extraction but also establishes a rational design paradigm for developing advanced extractants for challenging separation tasks.

研究领域: 无机化学 · 分离科学 · 资源加工工程 · 环境化学 · 材料化学 · 计算化学
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APPLIED AND ENVIRONMENTAL MICROBIOLOGY · 2025 · IF 3.7

Identification of a novel ipp gene cluster responsible for 2-isopropylphenol degradation in strain Rhodococcus sp. D-6

Qian Zhu,Kangning Wei,Kaihua Pan,Gang Hu,Weihao Zhu,Yanni Huang,Changchang Wang,Qian Li,Mingliang Zhang,Jiguo Qiu,Qing Hong

Isoprocarb (IPC), a widely used carbamate insecticide, causes environmental contamination and poses risks to humans and ecosystems. Rhodococcus sp. D-6, capable of utilizing IPC as the sole growth substrate, was isolated by our lab. Strain D-6 initiates IPC degradation through ester bond hydrolysis by the hydrolase IpcH, yielding 2-isopropylphenol (IPP). In this study, the catabolic pathway of IPP in strain D-6 was elucidated, and the ipp gene cluster responsible for its degradation was predicted by transcriptomic analysis. Key genes, including a novel two-component IPP monooxygenase gene ippA1A2 and a 2-isopropylhydroquinone dioxygenase gene ippB, are responsible for the successive conversion of IPP, resulting in the ring cleavage of IPP. IppA1, a group D flavin-dependent monooxygenase, along with its reductase component IppA2, hydroxylates IPP to 2-isopropylhydroquinone using reduced nicotinamide adenine dinucleotide (NADH) and flavin adenine dinucleotide (FAD) as cofactors. The optimal molar ratio of IppA1 to IppA2 was 3:1. The apparent Km and kcat values of IppA1 for IPP were 60.52 ± 1.27 µM and 70.07 ± 0.85 s−1, respectively. IppB, an extradiol dioxygenase, catalyzes 2-isopropylhydroquinone ring cleavage to generate 2-isopropyl-4-hydroxymuconic semialdehyde. The apparent Km and kcat values of IppB for 2-isopropylhydroquinone were 29.07 ± 1.54 μM and 147.65 ± 1.92 s−1, respectively. This study provides critical insights into the molecular mechanisms of IPP degradation, contributing to a comprehensive understanding of IPC degradation.

研究领域: 环境微生物学 · 生物降解 · 分子生物学 · 生物化学 · 基因组学 · 农药代谢
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MOLECULES · 2024 ·Vol. 29 ·期 9 ·2068 · IF 4.2

Amine Switchable Hydrophilic Solvent Vortex-Assisted Homogeneous Liquid–Liquid Microextraction and GC-MS for the Enrichment and Determination of 2, 6-DIPA Additive in Biodegradable Film

Kai Cai,Qiang Liu,Yechun Lin,Xingyou Yang,Qi Liu,Wenjie Pan,Weichang Gao

2, 6-diisopropylaniline (2, 6-DIPA) is a crucial non-intentionally organic additive that allows the assessment of the production processes, formulation qualities, and performance variations in biodegradable mulching film. Moreover, its release into the environment may have certain effects on human health. Hence, this study developed simultaneous heating hydrolysis–extraction and amine switchable hydrophilic solvent vortex-assisted homogeneous liquid–liquid microextraction for the gas chromatography–mass spectrometry analysis of the 2, 6-DIPA additive and its corresponding isocyanates in poly(butylene adipate-co-terephthalate) (PBAT) biodegradable agricultural mulching films. The heating hydrolysis–extraction conditions and factors influencing the efficiency of homogeneous liquid–liquid microextraction, such as the type and volume of amine, homogeneous-phase and phase separation transition pH, and extraction time were investigated and optimized. The optimum heating hydrolysis–extraction conditions were found to be a H2SO4concentration of 2.5 M, heating temperature of 87.8 °C, and hydrolysis–extraction time of 3.0 h. As a switchable hydrophilic solvent, dipropylamine does not require a dispersant. Vortex assistance is helpful to speed up the extraction. Under the optimum experimental conditions, this method exhibits a better linearity (0.0144~7.200 μg mL−1withR= 0.9986), low limit of detection and quantification (0.0033 μg g−1and 0.0103 μg g−1), high extraction recovery (92.5~105.4%), desirable intra- and inter-day precision (relative standard deviation less than 4.1% and 4.7%), and high enrichment factor (90.9). Finally, this method was successfully applied to detect the content of the additive 2, 6-DIPA in PBAT biodegradable agricultural mulching films, thus facilitating production process monitoring or safety assessments.

研究领域: 分析化学 · 环境科学 · 食品与农业科学
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RSC Advances · 2017 ·Vol. 7 ·期 63 ·39739-39747 · IF 3.108

Study on the preparation and performance of low gas permeability trifluoropropyl phenyl silicone rubber

Huaijun Zhu,Zilin Dai,Weiping Tu

In order to overcome the defects of opacity, high gas permeability, poor heat and solvent oil resistance of methyl silicone rubber, optically transparent trifluoropropyl phenyl silicone rubber was prepared by introducing trifluoropropyl and phenyl to organic silicone molecules. Then organic polysilazane (OPSZ) was coated on the trifluoropropyl phenyl silicone rubber surface with tetramethylhexamethylenediamine as a catalyst and a dense coating with low gas permeability was achieved. This process realized low-temperature curing and siliceous transition. At the same time, optical performance, mechanical properties, oxygen permeation flux, and anti-sulfuration were measured. The results showed that the fluorine-containing phenyl silicone rubber had good optical transparency, tensile strength, elongation at break, tear strength, oil resistance and heat resistance. The OPSZ coating surface was continuous, uniform, dense and free of cracks and voids; meanwhile, the coating section was dense, uniform, seamless, without cracks. The interface between the coating and the silicone rubber exhibited good adhesion. Light transmission was over 92% between 400 and 800 nm. When the coating thickness was more than 12 μm, the oxygen permeation flux remained unchanged, lamps had good anti-sulfuration ability, and luminous flux was maintained at over 99.8%. when the mass fraction of tetramethyl hexamethylene diamine (w) was over 5%, siliceous transition was achieved under room temperature and 50% relative humidity for 24 h.

研究领域: 材料科学 · 化学工程 · 高分子科学
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