Tire wear particles (TWPs) enter aquatic ecosystems through various pathways, such as rainwater and urban runoff. Additives in TWPs can harm aquatic organisms in these ecosystems. Therefore, it is essential to investigate their toxicity to aquatic organisms. In our study, we initially recorded the median effective concentrations of 21 TWP-derived compounds on growth, ranging from 0.04 to 8.60 mg/L. Subsequently, through an extensive review of the literature, we incorporated 112 compounds with specific toxicity endpoints to construct the QSAR model using genetic algorithm and multiple linear regression techniques, followed by the construction of the consensus model and the quantitative read-across structure-activity relationship (q-RASAR) model. Meanwhile, we employed rigorous internal and external validation measures to assess the performance of the model. The results indicated that the developed q-RASAR model exhibited strong adaptation, robustness, and reliable prediction, with q-RASAR indicators of Q = 0.7673, R = 0.8079, R = 0.8610, Q = 0.8285−0.8614, and CCC = 0.9222. Based on an external dataset containing 128 emerging TWP-derived compounds, the model's applicability domain coverage was 90.6 %. The q-RASAR model predicted that the structure of diphenylamine was associated with higher toxicity, possibly liked to the SpMax2_Bhm and LogBCF descriptors. The established model reliably provides prediction and fills a critical data gap. These findings highlight the potential risks posed by emerging TWP-derived compounds to aquatic organisms.

中文翻译：

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使用定量构效关系模型预测轮胎磨损颗粒衍生化合物引起的小球藻急性毒性

轮胎磨损颗粒（TWP）通过雨水和城市径流等多种途径进入水生生态系统。 TWP 中的添加剂可能会损害这些生态系统中的水生生物。因此，有必要研究它们对水生生物的毒性。在我们的研究中，我们最初记录了 21 种 TWP 衍生化合物对生长的中位有效浓度，范围为 0.04 至 8.60 mg/L。随后，通过广泛查阅文献，我们纳入了112种具有特定毒性终点的化合物，利用遗传算法和多元线性回归技术构建了QSAR模型，随后构建了共识模型和定量跨构效关系（q-RASAR）模型。同时，我们采用严格的内部和外部验证措施来评估模型的性能。结果表明，所开发的q-RASAR模型具有较强的适应性、鲁棒性和可靠的预测能力，q-RASAR指标为Q = 0.7673，R = 0.8079，R = 0.8610，Q = 0.8285−0.8614，CCC = 0.9222。基于包含 128 种新兴 TWP 衍生化合物的外部数据集，该模型的适用范围覆盖率为 90.6%。 q-RASAR 模型预测二苯胺的结构与较高的毒性相关，可能与 SpMax2_Bhm 和 LogBCF 描述符相似。建立的模型可靠地提供预测并填补了关键的数据空白。这些发现强调了新兴的 TWP 衍生化合物对水生生物造成的潜在风险。