1-Propanaminium, 3-amino-N-(carboxymethyl)-N,N-dimethyl-, N-(C8-18(even numbered) and C18 unsaturated acyl) derivs., hydroxides, inner salts

Partition coefficient

Description of key information

Coco AAPB and C8-18 AAPB (calculated log Kow values): 1.79 (C8), 2.81 (C10), 3.54 (C12), 5.13 (C14), 6.15 (C16), and 7.17 (C18) at 20°C
C14 AAPB (calculated log Kow according to Gerstl based on measured Koc): 5.02 at 20°C
C12 AAPB (calculated log Low according to Gerstl based on measured Koc): 3.54 at 20°C. 

Key value for chemical safety assessment

Log Kow (Log Pow):

4.44

at the temperature of:

20 °C

Additional information

The log Kow values were calculated for all fatty acid chain lengths, separately, using the chemical properties prediction software ACD/Labs v12 and the experimental data of C12 AAPB.

The calculated log Kow value obtained via the equation of Gerstl (input parameter: Koc determined by measurement of C12 AAPB) was used as training structure for the ACD software.

For experimental data input to ACD/Labs, i.e. C12 AAPB, the experimentally derived log Koc value of 2.5 was used for calculation of the log Kow according to Gerstl (1990) formula, which resulted in a log Kow of 3.54. The calculation via ACD yielded log Kow values of 1.79 (C8), 2.81 (C10), 3.54 (C12), 5.13 (C14), 6.15 (C16), and 7.17 (C18), respectively. It can be assumed that unsaturation in the fatty acid moiety (C18 derivate) increases hydrophilicity and therefore a slightly lower log Kow value is to be expected. Therefore, it can be assumed that the aforementioned n-octanol-water partition coefficients (log Kow) are valid for all AAPBs. For derivation of toxicity data by EUSES (derivation of PNECs for marine and inland soil and sediment) a weighted mean log Kow was calculated according to weight fractions stated by HERA.2007, resulting in a weighted mean log Kow of 4.2317 for AAPB.