Registration Dossier
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EC number: 203-972-6 | CAS number: 112-44-7
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
Description of key information
BCF = 28.8 to 851.6 L/kg wet-wt (US EPA BCFBAF v3.01)
Key value for chemical safety assessment
- BCF (aquatic species):
- 156.6 L/kg ww
Additional information
At a tonnage level below 100 t/a (information requirements according to REACH Annex VIII), no data on bioaccumulation are required. n-Undecanal is readily biodegradable (OXEA, 2010). Therefore, the substance is expected to be rapidly biodegraded in the environment and accordingly, environmental concentrations will be very low. Based on this, relevant bioaccumulation is highly improbable. However, based on a log Kow slightly above 4.5 (4.8), screening criteria for B under REACH are fulfilled. Therefore, QSAR was applied to rule out any potential for relevant bioaccumulation.
US EPA BCFBAF v3.01 was used to do so. This suite includes the very well recognized Meylan et al. model, which is regression based, as well as the also very well recognized Arnot and Gobas (2003) mechanistic model for assessment of the bioaccumulation potential of organic compounds. The latter model is not regression based but based on rate constants for uptake, elimination (over gills), fecal egestion (as function of dietary uptake), growth dilution, and metabolic transformation. Relevant input parameter for bioaccumulation is log Kow, and based on molecular structure a metabolic transformation rate is estimated.
The following input values were used:
log Kow = 4.8
SMILES: CCCCCCCCCCC=O
The following results were obtained:
Meylan et al. model:
Log BCF (regression-based estimate): 1.46 (BCF = 28.8 L/kg wet-wt)
Log Kow used by BCF estimates: 4.80 (user entered)
Equation Used to Make BCF estimate:
Log BCF = 0.6598 log Kow - 0.333 + Correction
Correction(s): Value
Alkyl chains (8+ -CH2- groups) -1.374
Estimated Log BCF = 1.460 (BCF = 28.82 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (lower trophic) = 2.930 (BCF = 851.6 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0341
Frag | 1 | Aldehyde [-CHO] | 0.2465 | 0.2465
Frag | 1 | Methyl [-CH3] | 0.2451 | 0.2451
Frag | 9 | -CH2- [linear] | 0.0242 | 0.2177
L Kow | * | Log Kow = 4.80 (user-entered ) | 0.3073 | 1.4752
MolWt | * | Molecular Weight Parameter | | -0.4367
Const | * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | 0.2449
RESULT | Bio Half-Life (days) | | 1.757
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 0.3944 /day (10 gram fish)
kM (Rate Constant): 0.2218 /day (100 gram fish)
kM (Rate Constant): 0.1247 /day (1 kg fish)
kM (Rate Constant): 0.07014 /day (10 kg fish)
Conclusion: BCF = 28.8 to 851.6 L/kg wet-wt (US EPA BCFBAF v3.01). Accordingly, the geometric mean value (156.6 L/kg wet-wt) is used as the key value for chemical safety assessment.
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