Integrating statistical and experimental protocols to model and design novel Gemini surfactants with promising critical micelle concentration and low environmental risk.

A paradigmatic study of integrating statistical modeling and experimental analysis to investigate the critical micelle concentration (CMC) and environmental risk of 120 structurally diverse Gemini surfactants is performed. In this procedure, the structural profiles of studied compounds are characterized using hundreds of constitutional, topological, geometrical and electrostatic descriptors, and the resulting variables of the characterization are then calibrated on the basis of experimentally measured properties via a variety of regression techniques, including MLR, PLS, SVM, RF, and GP, in conjunction with two sophisticated variable selection methods, i.e.