Table 4 Predicted log Kow values for test and reference compounds
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 | ||