Department of Environment and Geography, University of York, Heslington, York, YO10 5NG, UK.
Department of Environment and Geography, University of York, Heslington, York, YO10 5NG, UK.
J Hazard Mater. 2020 Jun 15;392:122469. doi: 10.1016/j.jhazmat.2020.122469. Epub 2020 Mar 5.
Sorption is one of the key process that affects the fate and mobility of pharmaceuticals in the soil environment. Several models have been developed for estimating the sorption of organic chemicals, including ionisable compounds, in soil. However, the applicability of these models to pharmaceuticals has not been extensively tested. In this study, we generated a high-quality dataset on the sorption of twenty-one pharmaceuticals in different soil types and used these data to evaluate existing models and to develop new improved models. Sorption coefficients (Kd) of the pharmaceuticals ranged from 0.2 to 1249.2 L/kg. Existing models were unable to adequately estimate the measured sorption data. Using the data, new models were developed, incorporating molecular and soil descriptors, that outperformed the published models when evaluated against external data sets. While there is a need for further evaluation of these new models against broader sorption datasets obtained at environmentally relevant concentrations, in the future they could be highly useful in supporting environmental risk assessment and prioritization efforts for pharmaceutical ingredients.
吸附是影响土壤环境中药物命运和迁移性的关键过程之一。已经开发了几种模型来估算土壤中有机化学品（包括可离子化化合物）的吸附。然而，这些模型在药物中的适用性尚未得到广泛测试。在这项研究中，我们生成了一个关于 21 种药物在不同土壤类型中吸附的高质量数据集，并使用这些数据来评估现有模型和开发新的改进模型。药物的吸附系数（Kd）范围为 0.2 至 1249.2 L/kg。现有的模型无法充分估计测量的吸附数据。使用这些数据，我们开发了新的模型，将分子和土壤描述符纳入其中，与外部数据集进行评估时，这些模型的性能优于已发表的模型。虽然需要进一步评估这些新模型在环境相关浓度下获得的更广泛的吸附数据集，但在未来，它们在支持药物成分的环境风险评估和优先级排序方面可能非常有用。
