Registration Dossier
Registration Dossier
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EC number: 943-011-4 | CAS number: -
Adsorption / desorption
Administrative data
Link to relevant study record(s)
Description of key information
logKoc values range between 3.5 and 9.0 (KOCWIN v2.00)
Key value for chemical safety assessment
Additional information
No experimental studies investigating the adsorption/desorption potential of Octadecanoic acid, monoester with 1,2-propanediol (CAS 1323-39-3) and Palmitic acid, monoester with propane-1,2-diol (CAS 29013-28-3) are available. Therefore, the Koc was calculated using KOCWIN v2.00 based on the Molecular Connectivity Index (MCI) (Werth, 2014). Based on the expected composition of the reaction mass, the QSAR calculation was conducted for mono- and diesterified propylene glycol with Octadecanic acid and Palmitic acid. The results of the QSAR calculation for the monoesterified substances ranged between a logKoc value of 3.54 (Palmitic acid monoester with 1,2-propanediol) and 4.06 (Octadecanoic acid, monoester with 1,2-propanediol), whereas the logKoc values of diesterified substances ranged between 7.96 (Palmitic acid diester with 1,2-propanediol) and 9.00 (Octadecanoic acid, diester with 1,2-propanediol). The used QSAR model has no universally accepted definition of model domain, but since the two diesterified substance are outside the Kow range of the training set of the MCI model, the results should be taken with caution. The definite values may not be fully reliable, but indicate a high adsorption potential for the diesterified components, which is also to be expected based on the high Kow (> 10) and low water solubility.
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