Department of Chemistry, Faculty of Science, Malek-ashtar University of Technology, Shahin-shahr, Isfahan, Islamic Republic of Iran.
Department of Chemistry, Faculty of Science, Malek-ashtar University of Technology, Shahin-shahr, Isfahan, Islamic Republic of Iran.
Ecotoxicol Environ Saf. 2019 Oct 30;182:109429. doi: 10.1016/j.ecoenv.2019.109429. Epub 2019 Jul 16.
Both water and non-water soluble ionic liquids (ILs) may be toxic where ILs soluble in water can be released into aquatic ecosystems. Toxicity of ILs can be determined as effective nominal concentration EC because it is important to assess the toxicity of ILs by an inhibition assay, which can evaluate the toxicological danger of ILs. A novel model is introduced for desk calculations of chemical toxicity of ILs based on Vibrio fischeri with more reliance on their answers as one could attach to the more complex outputs. It requires only specific elemental compositions of cations and anions as well as the presence of some molecular fragments in cations with particular anions. The measured values of logEC(/μM) for 187 ILs corresponding to 250 experimental data were used to derive and test of the new model. For 153 ILs (203 datapoints), where the reported values of logEC(/μM) as training and test sets by one of the best quantitative structure-activity relationship (QSAR) were available, the new method gives more reliable predictions. The present simple method is also tested with further 34 (47 datapoints), which confirm good forecasting reliability of the new model.
水相和非水相可溶的离子液体（ILs）都可能具有毒性，因为水溶的 ILs 可能会释放到水生生态系统中。可以将有效名义浓度 EC 确定为 ILs 的毒性，因为通过抑制测定评估 ILs 的毒性非常重要，该测定可以评估 ILs 的毒理学危险。引入了一种基于发光菌的新型模型，用于 ILs 的化学毒性的桌面计算，该模型更加依赖于它们的答案，因为可以将其与更复杂的输出相关联。它仅需要阳离子和阴离子的特定元素组成以及阳离子中存在某些分子片段和特定阴离子。使用 187 种 ILs（对应 250 个实验数据）的实测 logEC（/μM）值来推导和测试新模型。对于 153 种 ILs（203 个数据点），其中报告的值为 logEC（/μM），作为最好的定量结构-活性关系（QSAR）之一的训练和测试集，新方法给出了更可靠的预测。还对进一步的 34 种（47 个数据点）进行了本简单方法的测试，证实了新模型具有良好的预测可靠性。
