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

Non-ionic

1—Broto

2—CLOGP

3—Molinspiration

4—ALOGP

5—H&L with modifications^a

Use weight of evidence

Anionic

1—ALOGP

2—Molinspiration

3—KOWWIN

4—H&L with modifications^a

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