School of Chemical Engineering and Material Science, Tianjin University of Science and Technology, 13St. 29, TEDA, 300457, Tianjin, PR China.
School of Marine and Environmental Science, Tianjin Marine Environmental Protection and Restoration Technology Engineering Center, Tianjin University of Science and Technology, 13St. 29, TEDA, 300457, Tianjin, PR China.
Chemosphere. 2019 Nov;234:116-122. doi: 10.1016/j.chemosphere.2019.06.064. Epub 2019 Jun 10.
The evaluation of eco-toxicity of ionic liquids (ILs) in the aquatic environment is essential for their safe utilization and QSTR approach plays an important role in obtaining the eco-toxicity data of ILs with diverse structures. Usually, the descriptors used to build QSTR model were made up of anion and cation descriptors, and their interactions were often neglected to some extent. In this work, based on the optimization of the ILs structure, a new set of descriptors were proposed to describe the interaction between anions and cations, and some new atomic distribution matrices were constructed to calculate norm descriptors of ILs, anion and cation. A norm index-based QSTR model was built to predict the eco-toxicity of ILs toward Leukemia rat cell line (IPC-81). This model has satisfactory statistical results with the R of 0.954 and RMSE of 0.241, respectively. Furthermore, leave-one-out cross-validation and applicability domain results showed good stability and predictability of this model. This approach showed that the interaction between cations and anions could be reflected by optimizing the whole structure of ILs which might play an important role for describing the eco-toxicity of ILs. Therefore, it is further suggested that the norm descriptors would be applicable to predict the eco-toxicity of ILs towards IPC-81.
评估离子液体（ILs）在水生环境中的生态毒性对于其安全利用至关重要，定量结构-性质关系（QSTR）方法在获取具有不同结构的 ILs 的生态毒性数据方面发挥着重要作用。通常，用于构建 QSTR 模型的描述符由阴离子和阳离子描述符组成，并且在某种程度上往往忽略了它们之间的相互作用。在这项工作中，基于对 ILs 结构的优化，提出了一组新的描述符来描述阴离子和阳离子之间的相互作用，并构建了一些新的原子分布矩阵来计算 ILs、阴离子和阳离子的规范描述符。建立了基于规范指数的 QSTR 模型来预测 ILs 对白血病大鼠细胞系（IPC-81）的生态毒性。该模型具有令人满意的统计结果，分别为 R 为 0.954 和 RMSE 为 0.241。此外，留一法交叉验证和适用域结果表明该模型具有良好的稳定性和可预测性。该方法表明，通过优化 ILs 的整体结构可以反映阳离子和阴离子之间的相互作用，这对于描述 ILs 的生态毒性可能起着重要作用。因此，进一步建议规范描述符可适用于预测 ILs 对 IPC-81 的生态毒性。
