Prediction of toxicity of Ionic Liquids based on GC-COSMO method

JOURNAL OF HAZARDOUS MATERIALS

卷:398

Article

Peng, Daili¹  Picchioni, Francesco¹ 

[1] Univ Groningen, Fac Sci & Engn, Prod Technol Engn & Technol Inst Groningen, Nijenborgh 4, NL-9747 AG Groningen, Netherlands

关键词: QSAR;    COSMO-SAC;    group contribution;    toxicity;    ILs;    CAILD;   

DOI  :  10.1016/j.jhazmat.2020.122964

来源: Elsevier

【 摘 要 】

In order to evaluate the toxicity of several different ionic liquids (ILs) towards the leukemia rat cell line (ICP-81), an efficient and reliable quantitative structure-activity relationships (QSAR) model is developed based on de-scriptors from COSMO-SAC (conductor-like screening model for segment activity coefficient) model. The dis-tribution of screen charge density (a-profile) of 127 ILs is calculated by GC-COSMO (group contribution based COSMO) method. Two segmentation methods toward a-profile are used to find out the appropriate descriptors for the QSAR model. The optimal subset of descriptors is obtained by enhanced replacement method (ERM). A multiple linear regression (MLR) and multilayer perceptron technique (MLP) are used to build the linear and nonlinear models, respectively, and the applicability domain of the models is assessed by the Williams plot. It turns out that the nonlinear model based the second segmentation method (MLP-2) is the best QSAR model with an R = 0.975 2 , MSE = 0.019 for the training set and R = 0.938 2 , MSE = 0.037 for the test set. The reliability and robustness of the presented QSAR models are confirmed by Leave-One-Out (LOO) cross and external validations.

【 授权许可】

Free