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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Endpoint:
bioaccumulation in aquatic species, other
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Validated QSAR model
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Principles of method if other than guideline:
Calculation based on BCFBAF v3.01, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Test organisms (species):
other: fish
Route of exposure:
aqueous
Test type:
other: calculation
Water / sediment media type:
natural water: freshwater
Type:
BCF
Value:
0.89 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot Gobas (including biotransformation rate estimates, upper trophic)

BCFBAF Program (v3.01) Results:

==============================

SMILES : O=C(NCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCC=CCCCCCCCC

CHEM : 13-Docosenamide, N-octadecyl-, (Z)-

MOL FOR: C40 H79 N1 O1

MOL WT : 590.08

--------------------------------- BCFBAF v3.01 ----------------------------

----

Summary Results:

Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)

Biotransformation Half-Life (days) : 1.83e+003 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): -0.04 (BAF = 0.911 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 17.26

Equation Used to Make BCF estimate:

Log BCF = -0.49 log Kow + 7.554 + Correction

Correction(s): Value

No Applicable Correction Factors

Minimum Log BCF of 0.50 applied when Log Kow > 7

Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt)

===========================================================

Whole Body Primary Biotransformation Rate Estimate for Fish:

===========================================================

------+-----+--------------------------------------------+---------+-------

--

TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE

------+-----+--------------------------------------------+---------+-------

--

Frag | 2 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0682

Frag | 1 | Amide [-C(=O)-N or -C(=S)-N] | -0.5952 | -0.5952

Frag | 2 | Methyl [-CH3] | 0.2451 | 0.4902

Frag | 35 | -CH2- [linear] | 0.0242 | 0.8465

Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.1977

Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000

L Kow| * | Log Kow = 17.26 (KowWin estimate) | 0.3073 | 5.3046

MolWt| * | Molecular Weight Parameter | | -1.5132

Const| * | Equation Constant | | -1.5058

============+============================================+=========+=======

==

RESULT | LOG Bio Half-Life (days) | | 3.2618

RESULT | Bio Half-Life (days) | | 1827

NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |

============+============================================+=========+=======

==

Biotransformation Rate Constant:

kM (Rate Constant): 0.0003793 /day (10 gram fish)

kM (Rate Constant): 0.0002133 /day (100 gram fish)

kM (Rate Constant): 0.0001199 /day (1 kg fish)

kM (Rate Constant): 6.745e-005 /day (10 kg fish)

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):

Estimated Log BCF (upper trophic) = -0.049 (BCF = 0.893 L/kg wet-wt)

Estimated Log BAF (upper trophic) = -0.040 (BAF = 0.9113 L/kg wet-wt)

Estimated Log BCF (mid trophic) = -0.031 (BCF = 0.9315 L/kg wet-wt)

Estimated Log BAF (mid trophic) = -0.027 (BAF = 0.9394 L/kg wet-wt)

Estimated Log BCF (lower trophic) = -0.027 (BCF = 0.9402 L/kg wet-wt)

Estimated Log BAF (lower trophic) = -0.025 (BAF = 0.9444 L/kg wet-wt)

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):

Estimated Log BCF (upper trophic) = -0.049 (BCF = 0.893 L/kg wet-wt)

Estimated Log BAF (upper trophic) = -0.038 (BAF = 0.9168 L/kg wet-wt)

Endpoint:
bioaccumulation in aquatic species, other
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Validated QSAR model
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Principles of method if other than guideline:
Calculation based on BCFBAF v3.01, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA
GLP compliance:
no
Test organisms (species):
other: Fish
Route of exposure:
aqueous
Test type:
other: Calculation
Water / sediment media type:
natural water: freshwater
Type:
BCF
Value:
3.16 L/kg
Basis:
whole body w.w.
Remarks on result:
other: regression-based estimate

Description of key information

Key value for chemical safety assessment

Additional information

Experimental data on bioaccumulation of (Z)-N-octadecyldocos-13-enamide (CAS No. 10094-45-8) is not available. The evaluation of the bioaccumulation potential of the substance is therefore based on all available related data. This is in accordance to the 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, to cover the data requirements of Regulation (EC) No. 1907/2007 Annex IX and X (Guidance on information requirements and chemical safety assessment Chapter R.7c: Endpoint specific guidance, R.7.10 (ECHA, 2017)).

The bioaccumulation potential of a substance is driven by the physico-chemical properties of the substance triggering the bioavailability as well as by metabolism and excretion. As the test substance is highly insoluble in water (< 0.01 mg/L) the bioavailability of the substance in water is negligible. Though the substance has a high partition coefficient (log Kow of >10) indicating the potential to bioaccumulate a significant accumulation is not expected based on the environmental fate and on BCF/BAF calculation.

The log Koc values of >10 indicates that the substance will adsorb to suspended organic particles, to dissolved organic matter and to some degree to biota in the aquatic environment. If available, a potential uptake of the substance by organisms of the pelagic zone is expected to occur mainly via food ingestion since the substance may adsorb to solid particles.

Despite that the substance is not readily biodegradable elimination in sewage treatment plants is expected due to the high adsorption potential and the very low water solubility. Insoluble substances are largely removed in the primary settling tank and fat trap during the clarification and sedimentation process of waste water treatment (according to the Guidance on information requirements and chemical safety assessment, Chapter R7.b (ECHA, 2017)). Only small amounts of the substance may enter the secondary treatment and thus get in contact with activated sludge. Due to a log Kow of >10 a potential of bioaccumulation is very low.

Thus the substance is expected to be removed from the water column to a significant degree (Guidance on information requirements and chemical safety assessment, Chapter R.7a (ECHA, 2017)). Thus a significant uptake of the substance by aquatic organisms through the water phase is not expected. Considering this, one can assume that the availability of the substance in the aquatic environment is generally very low, which reduces the probability of uptake by aquatic organisms.

This assumption is supported by QSAR calculations. A calculated BCF/BAF of 0.89 L/kg (SRC BCFBAF v3.01 Arnot Gobas, upper trophic level) indicates that the substance has a low bioaccumulation potential (Knoell Consult GmbH, 2012).