We can't find the internet
Attempting to reconnect
Something went wrong!
Hang in there while we get back on track
PAEs Derivatives’ Design for Insulation: Integrated In-Silico Methods, Functional Assessment and Environmentally Friendly Molecular Modification
Summary
Researchers used integrated in-silico methods including 3D-QSAR modeling to evaluate the insulation performance, toxicity, and bioconcentration of 13 phthalic acid ester (PAE) derivatives, calculating comprehensive effect values to guide molecular design. The study identified molecular modification schemes for diallyl phthalate as a target molecule, aiming to develop PAE alternatives with improved insulation and reduced environmental toxicity.
As a common substance in production and life, phthalic acid esters (PAEs), the main component of plastics, have brought more and more serious problems to the environment. This study normalized the insulation, toxicity, and bioconcentration data of 13 PAEs to eliminate the dimensional coefficients of each index, and then used the comprehensive index method to calculate the comprehensive effect value of PAEs with three properties. The comprehensive effect value was used as the data source to construct the 3D-QSAR model of PAE molecular comprehensive effect. The DAP was selected as the target molecule, the distribution of each force field in the three-dimensional equipotential map was analyzed, and 30 molecular modification schemes were created. The constructed single-effect models of insulation, toxicity, and bioconcentration of PAEs and the scoring function module of DS software were used to evaluate the stability and environmental friendliness of PAE derivative molecules. Four PAE derivatives were screened for increased comprehensive effects, enhanced insulation, and reduced toxicity and bioconcentration. By calculating the binding energy of the target molecule and the derivative molecule with the degrading enzyme under different applied electric fields, it was found that the binding energy of DAP-1-NO2-2-CH2C6H5 decreases more than DAP does when there is an applied electric field, indicating that the degradation ability of degrading enzymes on PAE derivative molecules is reduced, which indirectly proves that the insulation is enhanced. The innovation of this paper lies in the insulation, toxicity, and bioenrichment data of PAEs being processed by mathematical method for the first time, and PAEs with high insulation, low toxicity, and low bioconcentration were designed by building a comprehensive model.
Sign in to start a discussion.
More Papers Like This
Molecular Design and Mechanism Analysis of Phthalic Acid Ester Substitutes: Improved Biodegradability in Processes of Sewage Treatment and Soil Remediation
Researchers used molecular docking and 3D-QSAR modeling to design 38 substitutes for phthalate plasticizers with improved biodegradability, identifying two candidate groups predicted to be more readily degraded in wastewater treatment while maintaining lower endocrine-disrupting toxicity.
Enhanced Biodegradation of Phthalic Acid Esters’ Derivatives by Plasticizer-Degrading Bacteria (Burkholderia cepacia, Archaeoglobus fulgidus, Pseudomonas aeruginosa) Using a Correction 3D-QSAR Model
Researchers developed a 3D-QSAR model to predict the biodegradability of phthalic acid ester derivatives by three plasticizer-degrading bacteria, identifying only three diethyl phthalate derivatives (DEP-27, DEP-28, DEP-29) that were both functional and environmentally suitable for degradation.
Building Nanoplastic Models for Molecular Calculations
Researchers developed a systematic workflow for building stable nanoplastic computer models using simulated annealing and quantum chemical calculations. They applied the approach to four common plastic types, including polyethylene, polypropylene, polystyrene, and nylon-66, and found that the resulting structures matched features observed in earlier theoretical and experimental studies. The method provides a foundation for more accurate molecular simulations of nanoplastic toxicity.
Adsorption of naphthalene and its derivatives onto high-density polyethylene microplastic: Computational, isotherm, thermodynamic, and kinetic study
Researchers investigated how naphthalene and its methyl and hydroxyl derivatives adsorb onto high-density polyethylene microplastics, finding that functional group type significantly influences adsorption behavior through different thermodynamic and kinetic mechanisms.
Perfluorooctanesulfonic acid Sorption onto Polyethylene Microplastics: A Simulation-Driven Response Surface Optimization via Central Composite Design
Response surface modeling within a Central Composite Design framework was used to optimize PFOS sorption onto polyethylene microplastics using molecular simulation data, revealing that temperature and PFOS loading strongly influence sorption energy and density, with implications for predicting PFAS-microplastic interactions in the environment.