Table 6 Application of the new QSPR models of the present study for estimation of CMC of a sample component.

From: Structure-based modeling of critical micelle concentration (CMC) of anionic surfactants in brine using intelligent methods

Surfactant

Structure

Physical variables

Descriptors of anionic part (without Na+ ion)

CMC

sodium dodecyl sulfate

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T = 298.15 K

pH = 7

Seq = 309.75 ppm

Lop = 2.911

CIC2 = 2.838

EEig12x = 0

BEHp2 = 3.574

G3s = 0.275

log (CMC)exp. = 0.805

log (CMC)calc. _linear model = 0.516 (AEa = 0.289)

log (CMC)calc. _GP model = 0.729 (AE = 0.076)

log (CMC)calc. _SGB model = 0.804 (AE = 0.001)

  1. aThe abbreviation AE indicates absolute error calculated as : AE =|yexp. – ycalc.|.
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