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EC number: 285-533-9 | CAS number: 85116-81-0
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 C14-18 and C16-18 unsatd, esters with neopentyl glycol (CAS No. 85116-81-0) are available. Using KOCWIN Program (v2.00), log Koc values of 8.4 and 9.4 were calculated for the C16 fatty acid constituent, based on molecular connectivity index (MCI) and log Kow, respectively (Kampara, 2013). For the C18 fatty acid constituent, log Koc values of 9.4 and 10.2 were obtained, using the respective models. These models have no universally accepted definition of model domain, but since both constituents are outside the Kow range of the training set of both models, the results for the C18 fatty acid constituent 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 (< 0.05 mg/L). Additionally, the C16 fatty acid constituent, which is within the Kow range of the model and are thus fully reliable, already has a high adsorption potential (log Koc > 3), based on the calculation. It can be expected that the adsorption potential of the C18 fatty acid constituents is even higher, due to the longer fatty acid chains.
Additionally, log Koc was calculated for the substance 2,2-dimethyl-1,3-propanediyl dioctanoate (CAS No. 31335-74-7), which has the same structure as the constituents ofFatty acids C14-18 and C16-18 unsatd, esters with neopentyl glycol, except for the shorter fatty acid chain (water solubility < 0.05 mg/L; log Kow 7.7). 2,2-dimethyl-1,3-propanediyl dioctanoate fits in the domain of the training set, and the resulting Koc values 5.0 (based on Kow) and 4.2 (based on MCI) are reliable. The adsorption potential ofFatty acids C14-18 and C16-18 unsatd, esters with neopentyl glycol is expected to be higher, due to the length of the fatty acid chains.In conclusion, Fatty acids C14-18 and C16-18 unsatd, esters with neopentyl glycol (CAS No. 85116-81-0) is expected to have high adsorption potential.
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