QSAR models for describing the toxicological effects of ILs against Staphylococcus aureus based on norm indexes

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

来源：Chemosphere, 2018, 195: 831-838.

• Staphylococcus aureus
• Ionic liquids
• QSAR
• Antibacterial toxicity
• Norm index

The hazardous potential of ionic liquids (ILs) is becoming an issue of great concern due to their important role in many industrial fields as green agents. The mathematical model for the toxicological effects of ILs is useful for the risk assessment and design of environmentally benign ILs. The objective of this work is to develop QSAR models to describe the minimal inhibitory concentration (MIC) and minimal bactericidal concentration (MBC) of ILs against Staphylococcus aureus (S. aureus). A total of 169 and 101 ILs with MICs and MBCs, respectively, are used to obtain multiple linear regression models based on matrix norm indexes. The norm indexes used in this work are proposed by our research group and they are first applied to estimate the antibacterial toxicity of these ILs against S. aureus. These two models precisely and reliably calculated the IL toxicities with a square of correlation coefficient (R2) of 0.919 and a standard error of estimate (SE) of 0.341 (in log unit of mM) for pMIC, and an R2 of 0.913 and SE of 0.282 for pMBC.

• 出版日期2018-3