Department of Informatics, Postdoctoral Institute for Computational Studies, Enfield, NH, USA; School of Informatics and Engineering, Blanchardstown Campus, Technological University Dublin, Blanchardstown, Ireland.
Department of Informatics, Postdoctoral Institute for Computational Studies, Enfield, NH, USA; Laboratory of Environmental Chemometrics, Faculty of Chemistry, University of Gdansk, Gdansk, Poland; QSAR Lab Ltd, Gdansk, Poland.
NanoImpact. 2021 Apr;22:100317. doi: 10.1016/j.impact.2021.100317. Epub 2021 Apr 16.
Zeta potential is usually measured to estimate the surface charge and the stability of nanomaterials, as changes in these characteristics directly influence the biological activity of a given nanoparticle. Nowadays, theoretical methods are commonly used for a pre-screening safety assessments of nanomaterials. At the same time, the consistency of data on zeta potential measurements in the context of environmental impact is an important challenge. The inconsistency of data measurements leads to inaccuracies in predictive modeling. In this article, we report a new curated dataset of zeta potentials measured for 208 silica- and metal oxide nanoparticles in different media. We discuss the data curation framework for zeta potentials designed to assess the quality and usefulness of the literature data for further computational modeling. We also provide an analysis of specific trends for the datapoints harvested from different literature sources. In addition to that, we present for the first time a structure-property relationship model for nanoparticles (nano-SPR) that predicts values of zeta potential values measured in different environmental conditions (i.e., biological media and pH).
Zeta 电位通常用于评估纳米材料的表面电荷和稳定性，因为这些特性的变化会直接影响给定纳米颗粒的生物活性。如今，理论方法常用于纳米材料的安全评估预筛选。同时，在环境影响方面，测量 Zeta 电位数据的一致性是一个重要的挑战。数据测量的不一致性导致预测模型出现误差。在本文中，我们报告了一个新的经过策展的数据集，其中包含 208 种二氧化硅和金属氧化物纳米颗粒在不同介质中的 Zeta 电位测量值。我们讨论了 Zeta 电位数据策展框架，旨在评估文献数据的质量和有用性，以进一步进行计算建模。我们还分析了从不同文献来源收集的数据点的特定趋势。此外，我们首次提出了纳米颗粒的结构-性质关系模型（nano-SPR），该模型可以预测在不同环境条件（即生物介质和 pH 值）下测量的 Zeta 电位值。
