Chemical Engineering Department, Universiti Teknologi PETRONAS, 31750 Bandar Seri Iskandar, Tronoh, Perak, Malaysia.
Chemosphere. 2011 Oct;85(6):990-4. doi: 10.1016/j.chemosphere.2011.06.088. Epub 2011 Jul 26.
A new mathematical model has been developed that expresses the toxicities (EC₅₀ values) of a wide variety of ionic liquids (ILs) towards the freshwater flea Daphnia magna by means of a quantitative structure-activity relationship (QSAR). The data were analyzed using summed contributions from the cations, their alkyl substituents and anions. The model employed multiple linear regression analysis with polynomial model using the MATLAB software. The model predicted IL toxicities with R²=0.974 and standard error of estimate of 0.028. This model affords a practical, cost-effective and convenient alternative to experimental ecotoxicological assessment of many ILs.
已开发出一种新的数学模型，通过定量构效关系（QSAR）来表达各种离子液体（ILs）对淡水蚤 Daphnia magna 的毒性（EC₅₀ 值）。使用来自阳离子、其烷基取代基和阴离子的总和贡献来分析数据。该模型使用 MATLAB 软件采用多项式模型的多元线性回归分析进行分析。该模型预测 IL 毒性的 R²=0.974，估计标准误差为 0.028。与许多 IL 的实验生态毒理学评估相比，该模型提供了一种实用、经济高效且方便的替代方法。
