Acrylic Monomers Research Articles

Polyzwitterion coating based on PDMAEMA-block-PAAc for catheters with antibiofilm activities

Patients with long-term indwelling urinary catheters suffer from complications like infection and encrustation, which are dealt with by catheter replacement or antibiotic therapy inevitably resulting in the emergence of drug-resistant bacteria. Development of antibiofilm catheter coatings with biocompatible materials is considered a practical way to address these issues. Therefore, in the present work, a polyzwitterion coating based on Poly(2,2-dimethylaminoethyl methacrylate)- block-Polyacrylic acid) (PDMAEMA-block-PAAc) was designed on the catheter surface. Herein, following the activation of the catheter silicone surface by UV/Ozone, it was functionalized with α-bromoisobutyryl bromide (BIBB), then 2,2-dimethylaminoethyl methacrylate and acrylic acid monomer were polymerized in situ on the surface. Coated catheters were evaluated by attenuated total reflection-fourier transform infrared (ATR-FTIR), scanning electron microscope (SEM), thermal gravimetric analysis (TGA), and atomic force microscopy (AFM). The hydrophilic PDMAEMA-block-PAAc-coated catheter was developed with high antibacterial and antibiofilm properties against Escherichia coli and Pseudomonas aeruginosa during 24 and 48 hours and also long-term biocompatibility with L929 fibroblast cells. In this study, a polyzwitterion polymer based on PDMAEMA-block-PAAc was coated on catheters to endow anti-fouling and antibacterial activity, in order to tailor the catheter surface to meet the specific requirements that support further clinical investigations.

Entrapment in HydrIL gels: Hydro-Ionic Liquid polymer gels for enzyme immobilization

Enzyme entrapment in hydro-ionic liquid gels (HydrIL gels) was explored as an enzyme immobilization strategy. The liquid phase of the gels was a mixture of buffer and tributyl methyl phosphonium alkanesulfonate [P4441][RSO3] ionic liquids. The ionic liquid modifies the liquid phase creating a more “organic” hydrophobic microenvironment around the enzyme. In the esterification of a secondary alcohol by Candida antarctica Lipase B, a 20-fold enhancement in final substrate conversion was achieved using an HydrIL gel compared to a standard poly(acrylamide) hydrogel. Co-polymerization of the poly(acrylamide) matrix with acrylate monomers led to further increases in reaction rate. A CalB HydrIL gel was reused over 10 reaction cycles, achieving a consistent performance from the fifth cycle. IL leaching became undetectable from the third reaction cycle.

Digital light 4D printing of bioresorbable shape memory elastomers for personalized biomedical implantation

Four-dimensional (4D) printing unlocks new potentials for personalized biomedical implantation, but still with hurdles of lacking suitable materials. Herein, we demonstrate a bioresorbable shape memory elastomer (SME) with high elasticity at both below and above its phase transition temperature (Ttrans). This SME can be digital light 3D printed by co-polymerizing glycerol dodecanoate acrylate prepolymer (pre-PGDA) with acrylic acid monomer to form crosslinked Poly(glycerol dodecanoate acrylate) (PGDA)-Polyacrylic acid (PAA), or PGDA-PAA network. The printed complex, free-standing 3D structures with high-resolution features exhibit shape programming properties at a physiological temperature. By tuning the pre-PGDA weight ratios between 55 wt% and 70 wt%, Ttrans varies between 39.2 and 47.2 ℃ while Young's moduli (E) range 40–170 MPa below Ttrans with fractural strain (εf) of 170 %-200 %. Above Ttrans, E drops to 1–1.82 MPa which is close to those of soft tissue. Strikingly, εf of 130–180 % is still maintained. In vitro biocompatibility test on the material shows > 90 % cell proliferation and great cell attachment. In vivo vascular grafting trials underline the geometrical and mechanical adaptability of these 4D printed constructs in regenerating the aorta tissue. Biodegradation of the implants shows the possibility of their full replacement by natural tissue over time. To highlight its potential for personalized medicine, a patient-specific left atrial appendage (LAA) occluder was printed and implanted endovascularly into an in vitro heart model. Statement of significance4D printed shape-memory elastomer (SME) implants particularly designed and manufactured for a patient are greatly sought-after in minimally invasive surgery (MIS). Traditional shape-memory polymers used in these implants often suffer from issues like unsuitable transition temperatures, poor biocompatibility, limited 3D design complexity, and low toughness, making them unsuitable for MIS. Our new SME, with an adjustable transition temperature and enhanced toughness, is both biocompatible and naturally degradable, particularly in cardiovascular contexts. This allows implants, like biomedical scaffolds, to be programmed at room temperature and then adapt to the body's physiological conditions post-implantation. Our studies, including in vivo vascular grafts and in vitro device implantation, highlight the SME's effectiveness in aortic tissue regeneration and its promising applications in MIS.

Cyclic and Linear Tetrablock Copolymers Synthesized at Speed and Scale by Lewis Pair Polymerization of a One-Pot (Meth)acrylic Mixture and Characterized at Multiple Levels.

Cyclic block copolymers (cBCP) are fundamentally intriguing materials, but their synthetic challenges that demand precision in controlling both the monomer sequence and polymer topology limit access to AB and ABC block architectures. Here, we show that cyclic ABAB tetra-BCPs (cABAB) and their linear counterpart (lABAB) can be readily obtained at a speed and scale from one-pot (meth)acrylic monomer mixtures, through coupling the Lewis pair polymerization's unique compounded-sequence control with its precision in topology control. This approach achieves fast (<15 min) and quantitative (>99%) conversion to tetra-BCPs of predesignated linear or cyclic topology at scale (40 g) in a one-pot procedure, precluding the needs for repeated chain extensions, stoichiometric addition steps, dilute conditions, and postsynthetic modifications, and/or postsynthetic ring-closure steps. The resulting lABAB and cABAB have essentially identical molecular weights (Mn = 165-168 kg mol-1) and block degrees/symmetry, allowing for direct behavioral comparisons in solution (hydrodynamic volume, intrinsic viscosity, elution time, and refractive indices), bulk (thermal transitions), and film (thermomechanical and rheometric properties and X-ray scattering patterns) states. To further the morphological characterizations, allylic side-chain functionality is exploited via the thiol-ene click chemistry to install crystalline octadecane side chains and promote phase separation between the A and B blocks, allowing visualization of microdomain formation.

The flexural strength of orthodontic acrylic resin containing resveratrol nanoparticles as antimicrobial agent: An in vitro study

This study aimed to evaluate how the addition of resveratrol nanoparticles (RNPs), which act as an antimicrobial agent, affects the strength of acrylic resin used in orthodontics. According to ISO 20795-1-2013, 76 cold cure acrylic resin samples (65×10×3.3mm) were prepared. The samples were divided into four groups (19samples in each group) based on RN concentrations added to 1mL acrylic monomer (0 for control, 256, 512, and 1024μg/mL). Flexural strength was assessed in megapascal (MPa) using a universal testing machine. Data analysis involved nonparametric Kruskal-Wallis analysis of variance and pairwise post-hoc Dunn's test. The flexural strength decreased as the concentration of RNPs increased, with the lowest value observed at 1024μg/mL (63.06±5.33MPa). The control group exhibited the highest mean of flexural strength (88.43±4.41MPa), followed by the groups with RNPs at the concentrations of 256μg/mL (82.69±4.41MPa) and 512μg/mL (76.02±4.59MPa). In conclusion, the addition of RNs to orthodontic acrylic resin had a dose-dependent impact on its flexural strength. Based on the findings, we recommend incorporating RNs at a concentration of 256μg/mL as an antimicrobial agent in orthodontic acrylic resin. However, further research is necessary to assess the long-term effects and clinical applications of this approach.

A Smart Skin for Hydrogels That Enables Switchable Solute Release.

Many applications of hydrogels rely on their ability to deliver encapsulated solutes, such as drugs; however, small hydrophilic solutes rapidly leak out of gels by diffusion. A need exists for a way to regulate solute release out of gels─to ensure zero release until a desired time (the OFF state) and thereafter for the release to be switched ON at a high rate. This should ideally be a repeatable switch; i.e., the gel should be cyclable repeatedly between the ON and OFF states. Such perfect, cyclical ON-OFF release of solutes from gels is demonstrated for the first time through a "smart skin" that is synthesized rapidly (in ∼10 min) around an entire gel. The thin (∼100 μm) and transparent polymer skin is endowed with redox-responsive properties through the use of urethane and acrylate monomers, one of which contains a thioether group. Initially, the skin is hydrophobic (water contact angle 102°), and it completely prevents hydrophilic solutes from leaking out of the gel. When contacted with oxidants such as hydrogen peroxide (H2O2), the thioethers are converted to sulfoxides, making the skin hydrophilic (water contact angle 42°) and thereby turning ON the release of solutes. Conversely, solute release can be turned OFF subsequently by adding a reducing agent such as vitamin C that reverts the sulfoxides to thioethers and thus returns the skin to its hydrophobic state. The release rate in the ON state can be tuned via the skin thickness as well as the oxidant concentration. The ability to regulate solute delivery from gels using smart skins is likely to prove significant in areas ranging from separations to agriculture and drug delivery.

A new method for synthesis of modified cellulose‐graft‐poly(acrylic acid) copolymer using 4‐cyano‐4‐[(phenylcarbothioyl)solfanyl]pentanoic acid to serve as RAFT agent

AbstractIn this study, cellulose was first treated with 4‐cyano‐4‐((phenyl carbonothioyl)solfanyl) pentanoic acid to serve as the reversible addition‐fragmentation chain transfer polymerization (RAFT) agent, then the controlled grafting polymerization of acrylic acid was successfully performed. A well‐defined, cellulose‐graft‐acrylic acid copolymer (Cell‐g‐PAA), has been prepared by RAFT polymerization technique using three different approaches: RAFT agent was prepared by substitution of dithiobenzoate magnesium bromide with 4,4'‐azobis(4‐cyanopentanoic acid) in ethyl acetate as a solvent, mediated cellulose (Cell) block as the macromolecular Cell‐RAFT agent and (cellulose‐co‐acrylic acid) copolymer with alternating sequence. The resulting (Cell‐RAFT) for “living” free radical polymerization was then heated in the adjacent acrylic acid monomer for the development of the controlled graft copolymer onto cellulose. The structures of the intermediate, graft copolymer were investigated by FT‐IR, DSC, 1H NMR, scanning electron microscopy, and thermo gravimetric. The results demonstrate that the preparation of graft copolymers was successfully confirmed. This approach would provide an extensive classification of molecular designs to obtain modern types of tailored hybrid materials derived from natural polysaccharides and synthetic polymers. Also, using a macro‐initiator is an excellent method for synthesizing new materials.

Large‐Sized Hydrogel Sheet Incorporated with Dual Physical Crosslinkers for Enhanced Mechanical and Adhesive Properties

AbstractThis work reports the fabrication of a large‐sized hydrogel sheet with enhanced mechanical and adhesive properties. The fabrication involves the introduction of carboxymethyl‐modified cellulose nanofibers (m‐CNFs) and solid silica nanoparticles (SSNs) as physical cross‐linkers into acrylic acid monomer (AA), followed by bar coating and photopolymerization. The addition of the nanomaterials to the monomer solution renders it viscous, enabling the fabrication of A4‐sized hydrogel sheets with uniform thickness and enhanced mechanical and adhesive properties. Interestingly, the combined incorporation of both the nanomaterials generates a synergistic effect to improve the properties much more, which results from the hierarchical rupture of the multiple hydrogen‐bonded interactions among the poly(acrylic acid) (PAA) matrix, m‐CNFs, and SSNs. Under optimal conditions, the hydrogel sheet incorporated with the dual crosslinkers exhibits a sevenfold higher toughness and a sixfold increased peel strength than plain PAA, together with good biocompatibility. Furthermore, when mesoporous silica nanoparticles (MSNs) with active agent loading into their pores are incorporated instead of SSNs, the active agent can be released from the hydrogel sheet in a sustained or temperature‐sensitive manner, indicating that the system is potentially applicable to transdermal drug delivery system with no additional adhesive.

Preparation of reed fibers reinforced graft-modified starch-based adhesives based on quantum mechanical simulation and molecular dynamics simulation

Starch is a biomass polymer material with a high yield and comprehensive source. It is used as a raw material for preparing adhesives because of its highly active hydroxyl group. However, poor adhesion and water resistance hinder the application of starch-based adhesives (SBAs). Based on this, the starch was modified through graft copolymerization with itaconic acid as a cross-linking agent, methyl methacrylate and methyl acrylate as copolymers. Additionally, reed fibers were synergistically modified with polydopamine deposition to prepare an environmentally friendly SBA used in plywood production. Fourier transform infrared spectroscopy (FT-IR), nuclear magnetic resonance spectroscopy (1H NMR), X-ray diffraction (XRD), and thermogravimetric analysis (TG) demonstrate that copolymerization of methyl methacrylate and methyl acrylate with starch improves the shear strength, water resistance, and thermal stability of the SBA. Compared to unmodified starch, the modified SBA exhibits a 129 % increase in dry strength and achieves a wet strength of 1.36 MPa. Fukui function, Frontier orbit theory, and molecular dynamics simulation have shown that itaconic acid promotes the copolymerization of starch and acrylate monomers. The modified starch has fewer hydrogen bonds, less order, and a denser macromolecular network structure, which provides a reference for studying the molecular interaction mechanisms of SBAs.

Grafting Starch with Acrylic Acid and Fenton's Initiator: The Selectivity Challenge.

Through the graft polymerization of acrylic monomers onto starch, materials with interesting new properties can be synthesized. Fenton's chemistry, Fe2+/H2O2, is considered to be attractive for the initiation of graft polymerization with the monomer acrylic acid since it is cheap and reacts quickly at ambient conditions and should therefore be easy to scale up. However, the selectivity of the grafting versus the homopolymerization reaction poses a challenge with this monomer and this type of initiator. In the present review paper, we investigate why data from the literature on grafting systems with other monomers and initiation systems tend to show higher graft selectivity. A scheme is presented, based on reaction engineering principles, that supports an explanation for these observed differences. It is found that more selective activation of starch is a factor, but perhaps even more important is a low monomer-to-starch ratio at the starting sites of graft reactions. Since water is the most common solvent, monomers that are less water-soluble have an advantage in this respect. Based on the proposed scheme, methods to improve the graft selectivity with Fenton's initiator and acrylic acid are evaluated. Most promising appears to be a method of gradual monomer dosage. With gelatinized cassava starch in a batch reactor, both the grafting percentage (17 => 29%) and graft selectivity (18 => 31%) could be improved. This can be considered a principal breakthrough. Still, more research and development would be needed to refine the method and to implement the idea in a continuous reactor at a larger scale.

Preparation and Characterization of Acrylic and Methacrylic Phospholipid-Mimetic Polymer Hydrogels and Their Applications in Optical Tissue Clearing.

The 2-methacryloyloxyethyl phosphorylcholine (MPC) polymers are mimetic to phospholipids, being widely used as biocompatible polymers. In our previous study, MPC polymer hydrogels proved more effective for optical tissue clearing compared to acrylamide (AAm) polymer hydrogels. In the present study, 2-acryloyloxyethyl phosphorylcholine (APC) was synthesized and employed to create hydrogels for a comparative analysis with methacrylic MPC-based hydrogels. APC, an acrylic monomer, was copolymerized with AAm in a similar reactivity. In contrast, MPC, as a methacrylic monomer, demonstrated higher copolymerization reactivity than AAm, leading to a spontaneously delayed two-step polymerization behavior. This suggests that the polymer sequences and network structures became heterogeneous when both methacrylic and acrylic monomers, as well as crosslinkers, were present in the copolymerization system. The molecular weight of the APC polymers was considerably smaller than that of the MPC polymers due to the formation of mid-chain radicals and subsequent β-scission during polymerization. The swelling ratios in water and strain sweep profiles of hydrogels prepared using acrylic and methacrylic compounds differed from those of hydrogels prepared using only acrylic compounds. This implies that copolymerization reactivity influences the polymer network structures and crosslinking density in addition to the copolymer composition. APC-based hydrogels are effective for the optical clearing of tumor tissues and are applicable to both passive and electrophoretic methods.

Push–pull biphenyl–based iodonium salts: Highly sensitive one-component photoinitiators for photopolymerization under UV–visible LEDs

Diaryliodonium salts play an important role as highly efficient photoinitiators in the field of photopolymerizations. They can rapidly photodecompose to produce free radicals and super acids; thus, can initiate highly efficient photocuring of acrylic and epoxy monomers and resins. However, the absorption of commercialized diphenyliodonium salts is poorly matched with popular LED light sources, and the participation of sensitizers is usually required to achieve efficient photoexcitation. Here, we synthesized five new phenyl biphenyl iodonium salts with different electron-pushing and electron-withdrawing substituents, e.g., methoxy and CN, at the biphenyl substituent. Our results demonstrate that all synthesized iodonium salts have strong absorption in the range (λmax = 258–352 nm; εmax = 21,300–29,900 M−1 cm−1). The photochemistry of these synthesized iodonium salt is strongly influenced by substituents on the biphenyl ring. All iodonium salts can undergo rapid photolysis under light excitation, with higher quantum yield of photoacid generation reaching 0.25 and can quickly initiate cationic photopolymerization of epoxy monomers. Furthermore, free radicals are generated during photolysis, which can successfully trigger free radical polymerization. These iodonium salts with good absorbance in the UVA band demonstrate their potential as excellent photoinitiators under 365–405 nm LED excitation.

A self-healing waterborne acrylic latex coating based on intrinsic hydrogen bonding

Acrylic coatings suffer damage in the form of cracking, which degrades both their protective and aesthetic performance over time. Self-healing technology offers the ability to solve this problem by allowing cracks to spontaneously heal without external diagnosis or intervention, offsetting the enormous costs associated with coating damage and repair. However, there is currently no efficient self-healing acrylic coating design, and research in the area remains noticeably sparse. In this research we sought to imbue a mechanically tough methyl methacrylate (MMA)/butyl acrylate (BA)/acrylic acid (AA) acrylic coating with self-healing functionality by incorporating self-healing monomers within the formulation. We synthesized a library of four acrylic monomers containing both a long amphiphilic spacer of variable length, and the 2-ureido-4[1H]-pyrimidinone (UPy) unit, which forms strong self-complementary quadruple hydrogen bonds. These UPy-monomers were able to participate in the emulsion polymerization of MMA, BA and AA, forming intrinsic hydrogen bonding networks within the subsequent acrylic coatings. These UPy functionalized coatings displayed optical self-healing and strain recovery over 24 h both at room temperature (∼28 %), and at elevated temperatures up to 50 °C (∼80 %). The coatings also displayed repeatable self-healing after four healing cycles, relative to an MMA/BA/AA coating.

Precise recognition and efficient recovery of Pd(II) from high-level liquid waste by a novel aminothiazole-functionalized silica-based adsorbent

Efficient recognition, separation and recovery of palladium from high-level liquid waste (HLLW) not only helps the safe, green and environmentally friendly disposal of nuclear waste, but also is an essential important supplement to overcome the growing shortage of natural palladium resources. Herein, a novel silica-based functional adsorbent named 2AT-SiAaC was prepared by a two-step method, i.e., grafting of 2-aminothiazole (2AT) via the amidated reaction after in-situ polymerization of acrylic monomers on porous silica. SEM, EDS, TG-DSC, BET and PXRD all proved the successful preparation of 2AT-SiAaC, and it exhibited ultrahigh adsorption selectivity for Pd(II) (Kd (distribution coefficient) ≥ 10,344.2 mL/g, SFPd/M (separation factor) ≥ 613.7), fast adsorption kinetics with short equilibrium time (t ≤ 1 h) and good adsorption capacity (Q ≥ 62.1 mg Pd/g). The dynamic column experiments shows that 2AT-SiAaC achieved efficiently separation of Pd(II) from simulated HLLW, and the enrichment coefficients (C/C0) of Pd(II) was as high as about 14 with the recovery rate nearly 99.9% and basically kept the same performance in three adsorption-desorption column cycle experiments. The adsorption mechanism was analyzed by FT-IR, XPS and DFT calculations, and the ultrahigh selectivity of 2AT-SiAaC was attributed to the preferred affinity of the soft N-donor atoms in 2AT for Pd(II). NO3− ions participated in the adsorption reaction to keep charge balance, and the frontier orbital electron density distribution diagram shows the charge transfer in the process of material preparation and adsorption. To sum up, 2AT-SiAaC adsorbent provided a new insight for precise recognition and efficient separation of Pd(II) from HLLW.

Synthesis of Amphiphilic Block Copolymer and Its Application in Pigment-Based Ink.

Amphiphilic block copolymers-based aqueous color inks show great potential in the field of visual communication design. However, the conventional step-by-step chemistry employed to synthesize the amphiphilic block copolymers is intricate, with low yield and high economic and environmental costs. In this work, we present a novel method for preparing an amphiphilic AB di-block copolymer of PCL-b-PAA by employing a combined polymerization strategy that involves both cationic ring-opening polymerization (ROP) of the ε-caprolactone monomer and the reversible addition-fragmentation chain-transfer (RAFT) polymerization on the acrylic acid monomer simultaneously. The corresponding polycaprolactone (PCL) and polyacrylic acid (PAA) serve as the hydrophobic and hydrophilic units, respectively. The effectiveness of the amphiphilic AB di-block copolymer as the polymeric pigment dispersant for water-based color inks is evaluated. The amphiphilic AB di-block copolymer of PCL-b-PAA exhibits a molecular weight of 1400 g mol-1, which is consistent with the theoretical value and suitable for polymeric dispersant application. The high surface excess (Γmax) of the PCL-b-PAA in water indicates a densely packed molecular morphology at the water/air interface. Additionally, micelles can be stably formed in the aqueous PCL-b-PAA solution at very low concentrations by demonstrating a low CMC value of 10-4 wt% and a micelle dimension of approximately 30 nm. The model ink dispersion is prepared using organic dyes (Disperse Yellow 232) and the amphiphilic block copolymer of PCL-b-PAA. The dispersion demonstrates near-Newtonian behavior, which is highly favorable for the application as inkjet ink. Furthermore, the ink dispersion displays a low viscosity, making it particularly suitable for visual communication design and printing purposes. Moreover, the ink dispersion demonstrates an unimodal distribution of the particle size, with an average diameter of approximately 500 nm. It retains exceptional stability of dispersion and even conducts a thermal aging treatment at 60 °C for 5 days. This work presents a facile and efficient synthetic strategy and molecular design of AB di-block copolymer-based dispersants for dye dispersions.

Synthesis of vanadium (V) complex with bulky phenoxy ligand and the study of catalysis behavior in ethylene (co)polymerization

A series of imido-vanadium complexes containing bulky aryloxo ligand have been isolated and employed as catalyst in ethylene (co)polymerization. The introduction of bulky ligand in the vanadium complex structure could promote the thermal stability of catalyst in ethylene polymerization. Especially the corresponding catalysts remain good activity in the ethylene copolymerization with polar monomers such as 10-undecen-1-ol (UOH) and methyl 10-undecenoate (UA). In the attempted copolymerization with acrylate monomer, the vanadium catalysts still show moderate activity but only afford polyethylene.

Design, Synthesis, and Spectral Properties of Novel 2-Mercaptobenzothiazole Derivatives.

This paper is focused on the optimalization of methods for the synthesis, isolation, and purification of 2-mercaptobenzothiazole-based acrylic and methacrylic monomers. The structures of the newly synthesized compounds were confirmed through infrared (IR) and nuclear magnetic resonance spectroscopy (NMR). Spectroscopic properties of the resulting 2-mercaptobenzothiazole derivatives were determined based on their absorption spectra and molar absorption coefficients in solvents with varying polarities. A correlation was established between the calculated density functional theory (DFT) energies and Frontier Molecular Orbitals and the experimental observations, confirming their consistency. The practical utility of the synthesized compounds, particularly in future polymerization processes, hinges on a thorough understanding of these properties.

Synthesis and evaluation of a chitosan nanomaterial as efficient sorbent for determination of fungicide residues in waters and wine by liquid chromatography high resolution mass spectrometry.

In the present study a novel, cost-effective, environmentally friendly, and efficient analytical method was developed to analyze fungicide residues in water and wine. The method relies on the application of a newly developed sorbent nanomaterial named Nano-Cs-NAT, synthesized by modifying chitosan, a naturally occurring, low-cost polysaccharide, through grafting with two acrylic monomers and a cross-linker. Nano-Cs-NAT was introduced as analytical sorbent for Dispersive Micro Solid Phase Extraction (D-μ-SPE) before Liquid Chromatography-Orbitrap High-Resolution Mass Spectrometry (LC-Orbitrap HRMS) analysis of twelve fungicides commonly used in viticulture (among the others, triazoles, strobilurines and N-substituted imidazoles). Characterization of the sorbent was conducted, confirming the successful acrylation of chitosan. A multivariate approach was employed to optimize D-μ-SPE extraction parameters. The material was found to be highly effective in simultaneously purifying and concentrating the target analytes, enhancing overall analytical efficiency and sensitivity. The Nano-Cs-NAT-D-μ-SPE-LC-Orbitrap-HRMS method was thoroughly validated, exhibiting good recoveries (72-104%), reproducibility (average RSD ≤ 6%) and repeatability (average RSD ≤ 7%). It also achieved low limits of detection (LOD) in river water (average LOD of 0.04 μg L-1) and wine (average LOD of 0.72 μg kg-1), highlighting its potential for routine fungicide residue analysis. This developed method addresses environmental and food safety concerns by providing an efficient solution for detecting fungicide residues in waters and wine.

Monte Carlo optimization based QSAR modeling of the cytotoxicity of acrylic acid-based dental monomers

Acrylic acid derivatives are extensively utilized as initial monomers in dental materials. Nevertheless, these substances exhibit cytotoxicity towards different cell types, a phenomenon that must be reduced in future materials. The primary objective of this research is to establish a QSAR model for the prediction of cytotoxic effects and to identify molecular fragments and descriptors with mechanistic interpretations that play a role in cytotoxic effects. The Monte Carlo optimization technique was employed QSAR models that are not reliant on conformation. These models utilized both molecular graph-based and SMILESbased descriptors. By employing a variety of statistical methodologies, an assessment of the predictive capabilities and resilience of the established QSAR models was achieved. The demonstrated numerical values used for their validation underscore the strong suitability of these QSAR models. The Monte Carlo optimization technique effectively identified molecular fragments represented in QSAR modeling through the use of SMILES notation, elucidating their impact on cytotoxicity, both positively and negatively. Given that the majority of molecular databases adhere to this molecular structure conformation, the featured QSAR models can serve as a rapid and precise screening tool for novel dental monomers.

Synthesis of nucleobase functionalised block copolymers towards precision self-assembly

The formation of nanoaggregates from continuous flow assembly of nucleobase functionalized amphiphilic block co-polymers is investigated.