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Table 6 Recommendations of log Kow/D calculation methods for fully ionised surfactants

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

Category Recommended methods (ranked by preference base on MAE values) Comments
Non-ionic 1—Broto
2—CLOGP
3—Molinspiration
4—ALOGP
5—H&L with modificationsa
Use weight of evidence
Anionic 1—ALOGP
2—Molinspiration
3—KOWWIN
4—H&L with modificationsa
Do not include counter ion in SMILES
Cationic General poor predictivity but ACD labs (with no counter ion, used with care) and CLOGP provide slightly improved predictions Include [N+] and counter ion in SMILES
Amphoteric No specific recommendation. However, KOWWIN and ALOGP provide slightly improved predictions For KOWWIN include [N+] and counter ion in SMILES. Subtract value of counter ion after calculation
  1. aProvided relevant modification values are available for the surfactant