Assessing Aquatic Baseline Toxicity of Plastic-Associated Chemicals: Development and Validation of the Target Plastic Model,Journal of Chemical Information and Modeling

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Assessing Aquatic Baseline Toxicity of Plastic-Associated Chemicals: Development and Validation of the Target Plastic Model
Journal of Chemical Information and Modeling ( IF 5.6 ) Pub Date : 2024-08-09 , DOI: 10.1021/acs.jcim.4c00574
Deedar Nabi _{1,

2} , Aaron J Beck ₁ , Eric P Achterberg ₁

Affiliation

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.

中文翻译：

评估塑料相关化学品的水生基线毒性：目标塑料模型的开发和验证

我们开发了目标塑料模型 (TPM)，以估计五种塑料中有机毒物的临界塑料负荷，即聚二甲基硅氧烷 (PDMS)、聚甲醛 (POM)、聚丙烯酸酯 (PA)、低密度聚乙烯 (LDPE) 和聚氨酯酯 (PU)，遵循目标脂质模型 (TLM) 框架。通过用塑料-水分配系数代替 TLM 中的脂-水分配系数来创建 TPM，我们证明了这些塑料相的仿生性质允许计算毒物的关键塑料负荷，类似于关键脂质负荷的概念在 TLM 中。采用这种方法，基线 ( n = 115)、低惰性 ( n = 73) 和反应性 ( n = 75) 毒物的临界塑料负荷范围为 0.17 至 51.33、0.04 至 26.62 和 1.00 × 10 ^–6至分别为 6.78 × 10 ^–4 mmol/kg 塑料。我们的研究表明，PDMS、PA、POM、PE 和 PU 在模拟化学物质与水相的被动交换方面与生物膜相似。使用TPM，预测了暴露于基线毒物的鱼类的半数致死浓度（LC ₅₀ ）值，结果与实验值一致，RMSE范围为0.311至0.538对数单位。同样，对于相同的基线毒物数据集，其他广泛使用的模型，包括 TLM（RMSE：0.32-0.34）、ECOSAR（RMSE：0.35）和亚伯拉罕溶剂化模型（ASM；RMSE：0.31），表现出相当的一致性介于实验值和预测值之间。对于惰性较低的化学品，预测值在实验值的 5 倍以内。相比之下，ASM 和 ECOSAR 的预测结果分别在 2 倍和 3 倍以内。基于磷脂的 TLM 的预测值在 3 倍以内，辛醇的预测值在 4 倍以内，这表明 TPM 对于惰性较低的化学品的性能与这些已建立的模型相当。与这些方法不同，TPM 仅需要了解给定塑料相的塑料结合浓度即可计算基线有毒单位，无需大量 LC ₅₀和塑料-水分配系数数据，而这些数据通常仅限于新兴化学品。总而言之，TPM 可以为与环境塑料相相关的化学品的毒性提供有价值的见解，有助于选择用于被动采样的最佳聚合物相，并为毒性实验设计更好的被动加药技术。

更新日期：2024-08-09

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