Nabi, Deedar , Beck, Aaron J. and Achterberg, Eric P. (2024) Assessing Aquatic Baseline Toxicity of Plastic-Associated Chemicals: Development and Validation of the Target Plastic Model. Journal of Chemical Information and Modeling, 64 (16). pp. 6492-6505. DOI 10.1021/acs.jcim.4c00574.

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Abstract

We developed a Target Plastic Model (TPM) to estimate the critical plastic burden of organic toxicants in five types of plastics, namely, polydimethylsiloxane (PDMS), polyoxymethylene (POM), polyacrylate (PA), low-density polyethylene (LDPE), and polyurethane ester (PU), following the Target Lipid Model (TLM) framework. By substituting the lipid–water partition coefficient in the TLM with plastic–water partition coefficients to create TPM, we demonstrated that the biomimetic nature of these plastic phases allows for the calculation of critical plastic burdens of toxicants, similar to the notion of critical lipid burdens in TLM. Following this approach, the critical plastic burdens of baseline (n = 115), less-inert (n = 73), and reactive (n = 75) toxicants ranged from 0.17 to 51.33, 0.04 to 26.62, and 1.00 × 10–6 to 6.78 × 10–4 mmol/kg of plastic, respectively. Our study showed that PDMS, PA, POM, PE, and PU are similar to biomembranes in mimicking the passive exchange of chemicals with the water phase. Using the TPM, median lethal concentration (LC50) values for fish exposed to baseline toxicants were predicted, and the results agreed with experimental values, with RMSE ranging from 0.311 to 0.538 log unit. Similarly, for the same data set of baseline toxicants, other widely used models, including the TLM (RMSE: 0.32–0.34), ECOSAR (RMSE: 0.35), and the Abraham Solvation Model (ASM; RMSE: 0.31), demonstrated comparable agreement between experimental and predicted values. For less inert chemicals, predictions were within a factor of 5 of experimental values. Comparatively, ASM and ECOSAR showed predictions within a factor of 2 and 3, respectively. The TLM based on phospholipid had predictions within a factor of 3 and octanol within a factor of 4, indicating that the TPM’s performance for less inert chemicals is comparable to these established models. Unlike these methods, the TPM requires only the knowledge of plastic bound concentration for a given plastic phase to calculate baseline toxic units, bypassing the need for extensive LC50 and plastic–water partition coefficient data, which are often limited for emerging chemicals. Taken together, the TPM can provide valuable insights into the toxicities of chemicals associated with environmental plastic phases, assisting in selecting the best polymeric phase for passive sampling and designing better passive dosing techniques for toxicity experiments.

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