Registration Dossier
Registration Dossier
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EC number: 286-081-5 | CAS number: 85186-95-4
Adsorption / desorption
Administrative data
Link to relevant study record(s)
Description of key information
log Koc > 5 (KOCWIN v2.00)
Key value for chemical safety assessment
Additional information
No studies investigating the adsorption/desorption behaviour of Fatty acids, C12-16, esters with neopentyl glycol (CAS No. 85186-95-4) are available. Since the substance is a UVCB, log Koc was calculated for representative main constituents. Using KOCWIN Program (v2.00), log Koc values of 6.3 and 7.2 were calculated for the C12 fatty acid constituent, based on molecular connectivity index (MCI) and log Kow, respectively (Blum, 2011). For the C16 fatty acid constituent, log Koc values of 8.4 and 9.4, using the respective models. These models have no universally accepted definition of model domain, but since the substance is outside the Kow range of the training set of both models, the results should be taken with caution. The definite values may not be fully reliable, but indicate a high adsorption potential, which is also to be expected based on the high Kow (>10) and low water solubility (0.1 mg/L). Additionally, the log Koc was calculated for a similar NPG ester, the C8 fatty acid constituent of decanoic acid, mixed esters with neopentyl glycol and octanoic acid (CAS No. 70693-32-2).This substance has the same structure as Fatty acids, C12-16, esters with neopentyl glycol, except for the shorter fatty acid chains (water solubility 0.09 mg/L; log Kow 7.7). It fits in the domain of the training set, and the resulting Koc values 5.0 (based on Kow) and 4.2 (MCI) are reliable. The adsorption potential for Fatty acids, C12-16, esters with neopentyl glycol is expected to be higher, due to the length of the fatty acid chains. Based on this information, it can be expected that the adsorption potential of Fatty acids, C14-18 and C18-unsatd., branched and linear, esters with neopentyl glycol is high.
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