Table 1. Log DMW Values for All Compounds Tested with the SSLM Assay,a As Well As Uncorrected IAM-HPLC log KIAM,intr Measurements and COSMOmic Predicted log KDMPC-W Values (No Offset Correction).
alkyl chain | method | primary amine (P) | secondary amines (S) | tertiary amines (T) | trimethyl ammonium (Q) | benzalkonium cations (BAC) | pyridinium cations (PYR) | secondary dialkyl-amines (S2) | quaternary dialkyl-ammonium (Q2) |
---|---|---|---|---|---|---|---|---|---|
C6 | SSLM | 2.12 | 3.15 | ||||||
IAM | 1.32 | 2.42 | 2.88 | ||||||
COSMO | 2.63 | 1.92 | 1.45 | 1.08 | 1.87 | 2.77 | |||
C8 | SSLM | 3.10 | 2.76 | 2.35 | 2.18 | 3.11 | 4.65 | ||
IAM | 2.30 | 2.33 | 2.35 | 2.18 | 3.30 | 5.04 | |||
COSMO | 3.71 | 3.01 | 2.53 | 2.18 | 2.96 | 4.34 | |||
C10 | SSLM | 4.30 | 3.98 | 3.65 | 3.34 | 4.01 | |||
IAM | 3.55 | 3.59 | 3.59 | 3.44 | 4.47 | ||||
COSMO | 4.83 | 4.14 | 3.70 | 3.30 | 4.05 | 6.26 | 7.53 | ||
C12 | SSLM | 5.58 | 5.39 | 5.30 | 4.35 | 4.89 | |||
IAM | 4.81 | 4.57 | |||||||
COSMO | 6.01 | 5.28 | 4.76 | 4.47 | 5.14 | 4.77 | 8.40 | 9.79 | |
C14 | SSLM | 5.46 | |||||||
COSMO | 7.15 | 6.42 | 5.89 | 5.61 | 6.65 | 5.90 | 12.06 | ||
C16 | COSMO | 8.31 | 7.56 | 7.07 | 6.72 | 7.90 | 7.03 | C16/C18 | |
C18 | COSMO | 9.43 | 8.74 | 8.29 | 7.94 | 9.01 | 15.51 | ||
C22 | COSMO | 10.1 |