Hologram QSAR study on the critical micelle concentration of Gemini surfactants

Abstract

A quantitative structure-property relationship (QSPR) study on the critical micelle concentration (CMC) of 120 Gemini surfactants was performed with hologram quantitative structure-activity relationship (HQSAR) technique. In the proposed HQSAR model, three fragment parameters, fragment distinction, fragment size and fragment length, were set to “A, B, C and D”, “7–10” and “307” respectively. Two conventional validation techniques, external test set validation and leave-one-out cross-validation (LOO-CV), were utilized to evaluate the forecasting accuracy of as-proposed model. As the result, the QF32, concordance correlation coefficient, root mean squared error, r¯m2 and Δr m2 of external test set validation is 0.9799, 0.9803, 0.1757, 0.9429 and 0.0100, respectively. The root mean squared error, r¯m2 and Δr m2 of LOO-CV is 0.2734, 0.9296 and 0.0436, respectively. It is demonstrated that the HQSAR model built in this work is available and accurate for preliminarily studying and predicting the CMC of Gemini surfactants. Moreover, HQSAR is shown to be a promising approach for building up QSPR model in relation to the CMC of Gemini surfactants.