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EC number: 807-674-2 | CAS number: 109884-54-0
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
Description of key information
The potential for bioaccumulation of Isooctadecanoic acid, 1,1'-(2,2-dimethyl-1,3-propanediyl) ester (CAS 109884-54-0) is assumed to be low based on all available data.
Key value for chemical safety assessment
Additional information
Experimental data for bioaccumulation are not available for Isooctadecanoic acid, 1,1'-(2,2-dimethyl-1,3-propanediyl) ester (CAS 109884-54-0). The high log Kow (3.98 - 10.34) as an intrinsic chemical property of the substance indicates a potential for bioaccumulation. However, the information gathered on environmental behaviour and metabolism, in combination with QSAR-estimated values, provide enough evidence (in accordance to the Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2), to cover the data requirements of Regulation (EC) No 1907/2006, Annex IX to state that the substance is likely to show negligible bioaccumulation potential.
Bioaccumulation refers to the uptake of a substance from all environmental sources including water, food and sediment. However, the accumulation of a substance in an organism is determined, not only by uptake, but also by distribution, metabolism and excretion. Accumulation takes place if the uptake rate is faster than the subsequent metabolism and/or excretion.
In case of the test substance, uptake of dissolved substance via water is expected to be low. Since the substance is poorly water soluble (<8 µg/L at 19.9 °C, pH = 6.9), has a high potential for adsorption based on calculated adsorption coefficients (log Koc > 3.99 - 10.34, MCI method, KOCWIN v2.00) and is readily biodegradable (95% after 28 d), it will be eliminated in sewage treatment plants to a high extent. Release to surface waters and sediment is thus expected to be minimal. In the unlikely event of release into the aquatic environment, the aqueous concentration will be rapidly decreased by biodegradation and adsorption to suspended particles and sediment. Due to low exposure concentrations through water, no significant uptake from the water phase is expected.
Food ingestion is likely to be the main uptake route for the substance in fish, since it will be adsorbed to solid particles potentially ingested by fish based on the high potential for adsorption (log Koc >3.99 - 10.34). For sediment-dwelling organisms the main uptake route will be ingestion of contaminated sediment as well. In the case of ingestion, the substance is predicted to undergo metabolism. Esters are known to be enzymatically hydrolyzed into carboxylic acids and alcohols by esterases (Fukami and Yokoi, 2012). Indeed, the result of the pancreatic digestion study on the structurally similar NPG ester 2,3-dimethyl-1,3-propandiolheptanoate (CAS 68855-18-5) shows a degradation of the ester of almost 90% within 4 h (Oßberger, 2012; IUCLID section 7.1.1). Carboxylesterase activity has been noted in a wide variety of tissues in invertebrates as well as in fish (Leinweber, 1987; Soldano et al., 1992; Barron et al., 1999, Wheelock et al., 2008). Therefore, it is expected that under physiological conditions, the substance will hydrolyse to neopentyl glycol and the respective fatty acid. Neopentyl glycol, undergoes conjugation with glucuronic acid and is excreted in the urine (Gessner, 1960). The free fatty acids are either metabolised via theβ-oxidation pathway in order to generate energy for the cell or reconstituted into glyceride esters and stored in the fat depots in the body (Berg, 2002). Metabolic pathways in fish are generally similar to those in mammals. Lipids and their constituents, fatty acids, are in particularly a major organic constituent of fish and play a crucial role as source of metabolic energy in fish, for growth, reproduction and mobility, including migration (Tocher, 2003).
QSAR calculations support the assumption of rapid metabolism within fish. Using the Arnot-Gobas method, including biotransformation, a BCF 0.893 - 39.11 and a BAF of 0.90 - 99.01 were obtained (BCFBAF v3.01). Although, the substance is outside the log Kow range of the training set, the results can be taken as an indication of low bioaccumulation potential. In any case, the BCF values are far below 2000 L/kg, which is the trigger value for bioaccumulation for the PBT assessment.
In conclusion, the substance will be mainly taken up by ingestion and is digested through common metabolic pathways, providing a valuable energy source for the organism, as dietary fats. The substance is thus not expected to bioaccumulate in aquatic or sediment organisms.
A detailed reference list is provided in the technical dossier (see IUCLID, section 13) and within the CSR.
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