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EC number: 268-130-2 | CAS number: 68003-46-3
Endpoint summary
Administrative data
Description of key information
Ammonium N-methyl-N-(1-oxododecyl)glycinate (CAS 68003-46-3) has a low potential for bioaccumulation.
Additional information
Ammonium N-methyl-N-(1-oxododecyl)glycinate (CAS 68003-46-3) has a log D (used for ionisable substances instead of log Kow) of 3.28 at pH 4, 0.61 at pH 7 and -0.30 at pH 9 (SPARC v4.6) , indicating low lipophilicity at the environmentally relevant pH of 7 and 9. Thus, according to REACh regulation (EC) No 1907/2006 the substance has a low potential for bioaccumulation at the environmentally relevant pH of 7 and 9 as the log D is ≤ 3.
The substance is characterized by a water solubility of 290 g/L, a log Koc of 1.99 – 2.99 at pH 7, and ready biodegradability. The calculated pKa of the substance of 3.3 ± 0.4, indicating that the anionic form would predominate at environmentally relevant pH values in the range of 4 to 9.
According to the Guidance on information requirements and chemical safety assessment, Chapter R.7b, readily biodegradable substances can be expected to undergo rapid and ultimate degradation in most environments, including biological sewage treatment plants (STPs) (ECHA, 2016). Therefore, only negligible concentrations of the substance are likely to be released into the environment through conventional STPs, if at all, and whatever fraction is released will not persist. Thus, exposure of aquatic organisms and bioavailability in the environment is expected to be low.
Furthermore, the estimated BCF values also indicate that the potential for bioconcentration in aquatic organisms is low. The estimated BCF values range from 3.16 to 150.7 L/kg wet-wt (Table 1) and are thus well below the threshold value of 2000 L/kg for bioaccumulative substances, as laid down by the REACH regulation (EC) No 1907/2006, section 1 of Annex XIII. While the substance only partially falls within the applicability domain of the model due to ionization at environmentally relevant pH, the predictions are considered sufficiently reliable to provide an indication of BCF trends and are considered acceptable in a weight-of-evidence approach according to REACh 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.
Table 1. Summary of BCF predictions by (Q)SAR.
(Q)SAR model |
BCF [L/kg] |
EPI Suite v4.11, BCFBAF v.3.01 regression-based estimate |
log BCF = 0.5 BCF = 3.16 L/kg wet-wt |
EPI Suite v4.11, BCFBAF v.3.01 Arnot-Gobas incl. biotransformation for fish (upper trophic) |
log BCF = 2.178 BCF = 150.7 L/kg wet-wt |
VEGA v.1.2.3, CAESAR 2.1.14 |
log BCF = 1.87 BCF = 74 L/kg |
VEGA v1.2.3, Meylan v1.0.3
|
log BCF = 0.8
|
VEGA v1.2.3, KNN/Read-Across 1.1.0 |
log BCF = 1.82 BCF = 66 L/kg |
In addition, toxicokinetic considerations with regard to absorption, distribution, metabolisation and excretion of the substance provide further evidence for a low potential for bioaccumulation. While absorption after oral uptake is considered likely, systemic distribution, accumulation and metabolisation of the substance is not anticipated. However, urinary excretion is expected to be an important and rapid excretion pathway based on experimental studies with rats as well as on known behavior of structurally similar substances (i.e. N-acyl amino acids), which undergo detoxification and excretion by xenobiotic carboxylates (Farrel, 2008). Further details are provided in the toxicokinetic statement in IUCLID section 7.1.
In conclusion, the potential for bioaccumulation is expected to be low for Ammonium N-methyl-N-(1-oxododecyl)glycinate (CAS 68003-46-3).
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