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Chemical reactivity theory to analyze possible toxicity of microplastics: Polyethylene and polyester as examples

PLoS ONE 2024 12 citations ? Citation count from OpenAlex, updated daily. May differ slightly from the publisher's own count. Score: 60 ? 0–100 AI score estimating relevance to the microplastics field. Papers below 30 are filtered from public browse.
Ana Martı́nez, Ana Martı́nez, Andrés Barbosa Andrés Barbosa Andrés Barbosa Andrés Barbosa

Summary

Using computer modeling of molecular chemistry, researchers found that polyester (PET) microplastics are more chemically reactive and potentially more toxic than polyethylene (PE) microplastics. PET was shown to be a stronger electron acceptor with negatively charged atoms that can interact with biological molecules, and it was able to disrupt the bonding between DNA base pairs in simulations. While these are theoretical predictions, the findings suggest that PET microplastics from clothing and packaging may pose greater risks to cellular health than plastic bag microplastics.

Polymers

Micro- and nanoplastics are widespread throughout the world. In particular, polyethylene (PE) and polyethylene terephthalate or polyester (PET) are two of the most common polymers, used as plastic bags and textiles. To analyze the toxicity of these two polymers, oligomers with different numbers of units were used as models. The use of oligomers as polymeric templates has been used previously with success. We started with the monomer and continued with different oligomers until the chain length was greater than two nm. According to the results of quantum chemistry, PET is a better oxidant than PE, since it is a better electron acceptor. Additionally, PET has negatively charged oxygen atoms and can promote stronger interactions than PE with other molecules. We found that PET forms stable complexes and can dissociate the guanine-cytosine nucleobase pair. This could affect DNA replication. These preliminary theoretical results may help elucidate the potential harm of micro- and nanoplastics.

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