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Table 5 Summary of QSPR-predicted values used in comparison with slow-stirring log Kow/D values for each surfactant tested

From: A comparison of log Kow (n-octanol–water partition coefficient) values for non-ionic, anionic, cationic and amphoteric surfactants determined using predictions and experimental methods

Log Kow method Non-ionic Anionicd Cationicd Amphotericd
C8
EO4
C12
EO4
C12
EO8
C12
AS
C12E4S C12 Carb C12 TMAC C16 TMAC C18 BAC C12–16 ADBa C12
AAPB
C12 DAO
Slow-stirring 2.64 4.33 3.96 1.92 1.47 3.15 0.68 1.83 1.32 3.69 2.59 0.71
KOWWIN 1.71 3.67 2.57 2.42 1.32 5.00 1.22 3.18 5.87 0.88 1.31 4.67
CLOGP 2.43 4.55 3.84 4.52 4.15 1.10 0.56 2.68 6.36 − 2.13 − 2.30 3.20
Molinspiration 2.42 4.40 3.62 1.78 1.06 2.32 1.84 3.87 6.47 − 0.97 − 2.25 3.27
H & L 2.77 4.93 4.53 1.60 2.27 1.10 2.14 4.30 5.77 NA NA NA
ALOGP 2.27 4.10 3.57 2.17 1.64 3.10 1.27 3.09 5.59 2.32 1.00 4.50
ACD Labs 1.85 3.97 2.54 5.40 4.33 5.03 0.67b 2.40b 4.28b 0.66 0.32 3.27
Crippen F. 2.02 3.68 3.06 NA NA NA NA NA NA NA NA NA
Viswanadhan’s F. 1.87 3.45 2.79 NA NA NA NA NA NA NA NA NA
Broto 2.51 4.33 4.00 3.46 3.13 4.49 NA NA NA NA NA NA
SPARC 3.50 5.50 6.45 NA NA NA NA NA NA NA NA NA
Mean QSPR log Kow 2.39 4.26 3.70 3.05 2.56 3.16 1.28 3.25 5.72 0.15 − 0.38 3.78
Mean differencec − 0.31 − 0.07 − 0.26 1.13 1.09 0.01 0.60 1.42 4.40 − 3.57 − 2.97 3.07
  1. NA not applicable. Method unavailable to generate a value for comparison
  2. aBased on weighted average for chain length distribution
  3. bPredicted value does not include counter ion in SMILES
  4. cDifference between QSPR prediction mean and slow-stirring result
  5. dValues used from ionised SMILES notations for direct comparison
  6. Experimental slow stirring data are presented in italics in order to distinguish them from other QSPR predicted data