Department of Bioenergy Science and Technology, Chonnam National University, Yongbong-ro 77, Buk-gu, 61186, Gwangju, Republic of Korea; School of Chemical Engineering, Chonbuk National University, 567 Baekje-dearo, Deokjin-gu, Jeonju, 54896, Chonbuk, South Korea.
School of Chemical Engineering, Chonbuk National University, 567 Baekje-dearo, Deokjin-gu, Jeonju, 54896, Chonbuk, South Korea.
Environ Pollut. 2019 Dec;255(Pt 1):113185. doi: 10.1016/j.envpol.2019.113185. Epub 2019 Sep 5.
Modeling for the toxicity of ionic liquids (ILs) is necessary to fill data gaps for untested chemicals and to understand the relevant mechanisms at the molecular level. In order for many researchers to easily predict toxicity and/or develop some prediction model, simple method(s) based on a single parameter should be proposed. Therefore, previously our group developed a comprehensive toxicity prediction model with unified linear free-energy relationship descriptors to address the single parameter for predicting the toxicities, as follows (Cho et al., 2016b). Log 1/toxicity in the unit of mM= (2.254 E - 2.545 S + 0.646 A - 1.471 B + 1.650 V + 2.917 J - 0.201 E + 0.418 V + 0.131 J) - 0.709. It is considered that the model can calculate the general toxicological effect of ILs in parenthesis, as it was developed on the basis of numerous toxic effects i.e., 58 toxicity testing methods and about 1600 data points. In order to check the hypothesis, the values calculated by the model were correlated with four different datasets from insect cell line (Spodoptera frugiperda 9), earthworm (Eisenia fetida), nematode (Caenorhabditis elegans), and fish (Danio rerio). The results clearly showed that the calculated values are in good agreement with each dataset. In the case of S. frugiperda 9 cells, the calculated parameters were correlated with log1/LC values, measured after 24 h and 48 h incubation, in R of 0.67 and 0.88, respectively. The R values for the earthworm, nematode, and fish were 0.88, 0.96, and 0.94-0.95, respectively. This study confirmed that the comprehensive model can be simply and accurately used to predict toxicity of ILs.
为了填补未测试化学品的数据空白并从分子水平理解相关机制，有必要对离子液体 (ILs) 的毒性进行建模。为了让许多研究人员能够轻松预测毒性和/或开发某些预测模型，应该提出基于单个参数的简单方法。因此，我们小组之前开发了一个综合毒性预测模型，该模型使用统一的线性自由能关系描述符来解决单一参数预测毒性的问题，如下所示 (Cho 等人，2016b)。以 mM 为单位的毒性对数= (2.254 E - 2.545 S + 0.646 A - 1.471 B + 1.650 V + 2.917 J - 0.201 E + 0.418 V + 0.131 J) - 0.709。有人认为，该模型可以计算出括号中 ILs 的一般毒理学效应，因为它是基于许多毒性效应开发的，即 58 种毒性测试方法和约 1600 个数据点。为了检验这一假设，将模型计算的值与来自昆虫细胞系（草地贪夜蛾 9）、蚯蚓、线虫和鱼类的四个不同数据集进行了相关性分析。结果清楚地表明，计算值与每个数据集都非常吻合。在草地贪夜蛾 9 细胞的情况下，计算出的参数与 24 小时和 48 小时孵育后测量的 log1/LC 值相关，相关系数分别为 0.67 和 0.88。蚯蚓、线虫和鱼类的 R 值分别为 0.88、0.96 和 0.94-0.95。这项研究证实，综合模型可以简单而准确地用于预测 ILs 的毒性。
