QSAR models for describing the toxicological effects of ILs against Candida albicans based on norm indexes

作者：Fangyou Yan; Wensi He; Qingzhu Jia; Shuqian Xia; Qiang Wang

来源：Chemosphere, 2018.

• Candida albicans
• Ionic liquids
• QSAR
• Antifungal toxicity
• Norm index

The quantitative structure–activity relationship (QSAR) model is an effective alternative to traditional experimental toxicity testing, which is undoubtedly important for modern environmental risk assessment and property prediction. Based on this background, the toxicological effects of ionic liquids (ILs) against Candida albicans (C. albicans) were studied via the QSAR method. A large diverse group of 141 and 85 ILs that have a minimal inhibitory concentration (MIC) and a minimum fungicidal concentration (MBC) against C. albicans were used to obtain multiple linear regression models. These two models were developed based on matrix norm indexes and proposed based on the atomic character and position. Matrix norm indexes proposed in our research group were used to calculate the toxicity of these ILs towards C. albicans for the first time. These two models precisely estimated the toxicity of these ILs towards C. albicans with a square of correlation coefficient (R2) of = 0.930 and a standard error of estimate (SE) of = 0.254 for pMIC, and for pMBC, R2 = 0.873 and SE = 0.243.