The interaction mechanism of polystyrene microplastics with pharmaceuticals and personal care products

Cortés‐Arriagada, Diego; Miranda-Rojas, Sebastián; Camarada, María Belén; Ortega, Daniela E.; Alarcón-Palacio, Victoria B.

doi:10.1016/j.scitotenv.2022.160632

Cited by 20 publications

(8 citation statements)

References 70 publications

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“…Their MD simulations also showed that van der Waals forces were the dominant forces in all simulations, that increased electrostatic interactions were present in certain cases (due to the presence of polar groups in PET and PA), and that increased penetration by the polymer was the main contributing factor to increased adsorption and lower interaction energies. Owing to the need for understanding the interaction mechanisms of numerous different organic pollutants at microplastic surfaces, Cortés-Arriagada et al published another computational approach, wherein they examined the adsorption of seven commonly used PPCPs onto the surface of polystyrene . Similar to Liu et al, they used a combination of force field methods (such as MD) and quantum chemical methods to study the mechanism of adsorption .…”

Section: The Application Of Molecular Dynamics To Fpp Adsorptionmentioning

confidence: 99%

Adsorption in Action: Molecular Dynamics as a Tool to Study Adsorption at the Surface of Fine Plastic Particles in Aquatic Environments

Townsend

2024

ACS Omega

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The presence of microscopic fine plastic particles (FPPs) in aquatic environments continues to be a societal issue of great concern. Further, the adsorption of pollutants and other macromolecules onto the surface of FPPs is a well-known phenomenon. To establish the adsorption behavior of pollutants and the adsorption capacity of different plastic materials, batch adsorption experiments are typically carried out, wherein known concentrations of a pollutant are added to a known amount of plastic. These experiments can be time-consuming and wasteful by design, and in this work, an alternative theoretical approach to considering the problem is reviewed. As a theoretical tool, molecular dynamics (MD) can be used to probe and understand adsorbent−adsorbate interactions at the molecular scale while also providing a powerful visual picture of how the adsorption process occurs. In recent years, numerous studies have emerged that used MD as a theoretical tool to study adsorption on FPPs, and in this work, these studies are presented and discussed across three main categories: (i) organic pollutants, (ii) inorganic pollutants, and (iii) biological macromolecules. Emphasis is placed on how MD-calculated interaction energies can align with experimental data from batch adsorption experiments, and particular consideration is given to how MD can complement existing approaches. This work demonstrates that MD can provide significant insight into the adsorption behavior of different pollutants, but modern approaches are lacking a generalized formula for theoretically predicting adsorption behavior. With more data, MD could be used as a robust, initial assessment tool for the prioritization of chemical pollutants in the context of the microplastisphere, meaning that less timeconsuming and potentially wasteful experiments would need to be carried out. With additional refinement, modern simulations will facilitate an improved understanding of chemical adsorption in aquatic environments.

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Section: The Application Of Molecular Dynamics To Fpp Adsorptionmentioning

confidence: 99%

Adsorption in Action: Molecular Dynamics as a Tool to Study Adsorption at the Surface of Fine Plastic Particles in Aquatic Environments

Townsend

2024

ACS Omega

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“…[19,20] The adsorption of pollutants on MPs is controlled by several interactions, all of which contribute to the total adsorption energy. [21] It is suggested that the interactions with organic pollutants and model MP are consistent for realistic microplastics and nanoplastics. [22] However, the contribution of each interaction and the effects of the structure and functional groups of the pollutants remain unclear.…”

Section: Introductionmentioning

confidence: 97%

“…However, Cortés‐Arriagada argued that such an approach is expected to underestimate the contribution of dispersion forces and that a folded (nano)particle model should be used instead [19,20] . The adsorption of pollutants on MPs is controlled by several interactions, all of which contribute to the total adsorption energy [21] . It is suggested that the interactions with organic pollutants and model MP are consistent for realistic microplastics and nanoplastics [22] .…”

Section: Introductionmentioning

confidence: 99%

An Atomic‐Level Perspective on the interactions between Organic Pollutants and PET particles: A Comprehensive Computational Investigation

Pulitika,

Karamanis,

Kovačić

et al. 2024

ChemPhysChem

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Microplastics (MPs) have recently attracted a lot of attention worldwide due to their abundance and potentially harmful effects on the environment and on human health. One of the factors of concern is their ability to adsorb and disperse other harmful organic pollutants in the environment. To properly assess the adsorption capacity of MP for organic pollutants in different environments, it is pivotal to understand the mechanisms of their interactions in detail at the atomic level. In this work, we studied interactions between polyethylene terephthalate (PET) MP and small organic pollutants containing different functional groups within the framework of density functional theory (DFT). Our computational outcomes show that organic pollutants mainly bind to the surface of a PET model via weak non‐boding interactions, mostly hydrogen bonds. The binding strength between pollutant molecules and PET particles strongly depends on the adsorption site while we have found that the particle size is of lesser importance. Specifically, carboxylic sites are able to form strong hydrogen bonds with pollutants containing hydrogen bond donor or acceptor groups. On the other hand, it is found that in such kind of systems π‐π interactions play a minor role in adsorption on PET particles.

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“…It has been scientifically proven that plastic particles of size less than 10 μm can infiltrate virtually all human organs and even penetrate the blood–brain barrier and cell membrane, which might severely affect the metabolism of the human body . Microplastics (MPs) could also adsorb several pollutants already present in the aquatic systems and act as carriers to reach living organisms, which might cause fatal consequences. − Therefore, the growing amount of micro- and nanoplastics in our ecosystems poses a potential threat to our environment and living organisms.…”

Section: Introductionmentioning

confidence: 99%

Hybrid Oxidation of Microplastics with Fenton and Hydrothermal Reactions

Singh,

Park,

Kim

2024

ACS EST Water

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Plastic pollution has become a hot topic for researchers due to its ubiquitous presence in the environment. Technologies that can handle microplastics (MPs) in aquatic ecosystems are still emerging and require more research for practical viability. This study demonstrates a hybrid approach that combines the Fenton reaction with a hydrothermal process to oxidize MPs. The system attained a weight loss of 75.15% in 16 h, increasing to 93.79% in 20 h and 98.43% in 24 h. The water contact angle for the unaltered MPs was 86.9 ± 2.3°, which gradually decreased to 53.27 ± 0.8°, which confirmed the insertion of carbonyl and hydroxyl functional groups into the polymer chain and resulted in an increase in their hydrophilicity. The alkyl radical mechanism might initiate the reaction pathway for scissoring of the carbon chain. The reaction filtrate showed no ecotoxicity, meaning that it would be safe enough to be disposed of in the environment. Therefore, this study will provide a basic understanding for the researchers to investigate further the hybrid processes to solve the problem of plastic pollution and to achieve the United Nations (UN) sustainable development goal (Goal No. 14: Life below water).

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The interaction mechanism of polystyrene microplastics with pharmaceuticals and personal care products

Cited by 20 publications

References 70 publications

Adsorption in Action: Molecular Dynamics as a Tool to Study Adsorption at the Surface of Fine Plastic Particles in Aquatic Environments

Adsorption in Action: Molecular Dynamics as a Tool to Study Adsorption at the Surface of Fine Plastic Particles in Aquatic Environments

An Atomic‐Level Perspective on the interactions between Organic Pollutants and PET particles: A Comprehensive Computational Investigation

Hybrid Oxidation of Microplastics with Fenton and Hydrothermal Reactions

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