Quantitative Analysis of Relationship Structure and Anionic Surfactant Micelle Concentration Critic With Semiempiris AM1

Abstract

ABSTRAKAnalisis hubungan kuantitatif struktur dan nilai Konsentrasi Misel Kritik (KMK) surfaktan anionik telah dilakukan. Penelitian ini dilakukan dengan tujuan menyusun persamaan matematika untuk menghitung konsentrasi misel kritik teoritis surfaktan anionik. Dalam penelitian dilakukan penggambaran setiap struktur molekul surfaktan anionik ke model senyawa tiga dimensi, dilanjutkan dengan mengoptimasi setiap model struktur surfaktan anionik dengan metode perhitungan Austin Model 1(AM1), serta perhitungan deskriptor untuk dianalisis statistik dengan Multiple linear Regression (MLR). Hasil perhitungan statistik menunjukkan bahwa untuk menghitung nilai konsentrasi misel kritik teoritis surfaktan anionik dapat menggunakan persamaan sebagai berikut: log KMK = 4,157+0,118qC1+7,698qC2+0,425α-0,010µ-0,129RD-0,138 log P+0,021BM-0,034Avdw, dengan n = 100 ; r = 0,927 ; r 2 = 0,860 ; SE = 0,352 ; F = 30,888 ; PRESS = 23,506. Kata kunci : KMK, semiempiris AM1, surfaktan anionik ABSTRACTThis research determines the mathematical equation which calculate the Concentration Micelle Critic theoretical anionic surfactant. The research was conducted the depiction of each surfactant anionic threedimensional compound models, followed by optimizing the model structure anionic surfactant by using AM1 calculation method. Furthermore the calculation of descriptors (QSPR method), then it was analyzed statistically using Multiple Linear Regression (MLR). The results of statistical calculations showed that to calculate the theoretical CMC anionic surfactant can use the QSPR equation: log CMC = 4.157+0.118qC1+7.698qC2+0.425α-0.010µ-0.129RD-0.138 log P+0.021BM-0.034Avdw, n = 100 ; r = 0.927 ; r 2 = 0.860 ; SE = 0.352 ; F= 30.888 ; PRESS = 23.506

Quantitative Structure-Property Relationship Analysis Against Critical Micelle Concentration of Sulfonate-Based Surfactant Based on Semiempirical Zindo/1 Calculation

“…The theoretical predictors are the physicochemical properties which influence the value of Critical Micelle Concentration (Delsy, 2017). Results of theoretical predictors calculation show the theoretical characteristics of sulfonate-based anionic surfactant.…”

“…The MLR is the simple regression analysis for multiple independent variable. In one step of statistical calculation, the QSPR equation will be obtained (Delsy, 2017).…”