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Table 4 Predicted log Kow values for test and reference compounds

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

Class Surfactant # QSPR predictive methods
KOWWIN CLOGP Molinspiration H&L ALOGP ACD Labs Crippen Frag. Viswanadhan’s Frag. Broto SPARC
Non-ionic C8EO4 1 1.71 2.43 2.42 2.77 2.27 1.85 2.02 1.87 2.51 3.50
C12EO4 2 3.67 4.55 4.40 4.93 4.10 3.97 3.68 3.45 4.33 5.50
C12EO8 3 2.57 3.84 3.62 4.53 3.57 2.54 3.06 2.79 4.00 6.45
Anionic C12AS 4a 1.69 4.52 1.78 1.60 2.17 (h) (e) (e) (h) (c)
4b 2.42 4.52 (a) 1.78 (a) 1.60 (a) 2.17 (a) 5.40 (e) (e) 3.46 (a) (c)
C12E4S 5a 0.59 4.15 1.06 2.27 1.64 (h) (e) (e) (h) (c)
5b 1.32 4.15 (a) 1.06 (a) 2.27 (a) 1.64 (a) 4.33 (e) (e) 3.13 (a) (c)
C11COONa 6a 1.19 1.10 2.32 1.10 3.10 (h) (e) (e) (h) (c)
6b 5.00 1.10 (a) 2.32 (a) 1.10 (a) 3.10 (a) 5.03 (e) (e) 4.49 (a) (c)
6c 5.00 5.1 5.04 5.18 4.57 5.03 4.1 4.03 4.49 4.95
Cationic C12TMAC 7a 1.22 0.56 1.84 2.14 1.27 (h) (e) (e) (e) (c)
7b 3.22 0.56 (a) 1.84 (a) 2.14 (a) 3.94 0.67 (e) (e) (e) (c)
C16TMAC 8a 3.18 2.68 3.87 4.30 3.09 (h) (e) (e) (e) (c)
8b 5.18 2.68 (a) 3.87 (a) 4.30 (a) 5.77 2.40 (e) (e) (e) (c)
C18BAC (f) 9a 5.87 6.36 6.47 5.77 5.59 (h) (e) (e) (e) (c)
9b 7.87 6.36 (a) 6.47 (a) 5.77 (a) 8.26 4.28 (e) (e) (e) (c)
Amphoteric C12–16ADB 10a 2.47 (0.5) (g) − 2.55 − 1.62 (b) 1.95 0.31 (e) (e) (e) (c)
10b 0.47 3.60 (d) (b) (d) (d) (e) (e) (e) (c)
10c 3.46 (1.46) (g) − 1.50 0.61 (b) 2.86 1.17 (e) (e) (e) (c)
10d 1.46 4.66 (d) (b) (d) (d) (e) (e) (e) (c)
10e 4.44 (2.4) (g) − 0.44 0.40 (b) 3.78 2.04 (e) (e) (e) (c)
10f 2.44 5.72 (d) (b) (d) (d) (e) (e) (e) (c)
C12AAPB 11a 2.69 (1.31) (g) − 2.30 − 2.25 (b) 1.00 0.32 (e) (e) (e) (c)
11b 0.69 2.82 (d) (b) (d) (d) (e) (e) (e) (c)
C12DAO 12 4.67 3.2 3.27 (b) 4.50 3.27 (e) (e) (e) (c)
Neutral ATR 13 2.82 2.70 2.55   2.53 2.63 1.95 2.06 (e)  
Ionised PCP 14 4.74 4.71 4.82   4.91 4.78 4.44 4.35 4.57  
  1. (a) Inclusion of the counter ion in SMILES is of no consequence as the software programme generates the same answer with and without the counter ion
  2. (b) The software programme cannot calculate a predicted value due to the N+ fragment value
  3. (c) The software programme cannot process charged compounds
  4. (d) Software cannot calculate value if + sign is not attached to the N atom
  5. (e) The software programme cannot calculate a predicted value due to a missing fragment value
  6. (f) The predicted values are calculated for pure C18BAC
  7. (g) The predicted values in brackets have been corrected by subtracting a value for Na+
  8. (h) The software programme cannot calculate a predicted value due to inclusion of the counter ion