Registration Dossier
Registration Dossier
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EC number: 940-123-5 | CAS number: 866889-74-9
Bioaccumulation: aquatic / sediment
Administrative data
- Endpoint:
- bioaccumulation: aquatic / sediment
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Generally accepted calculation method
Data source
Reference
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 013
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The bioconcentration factor BCF of the main constituents was calculated using EPIWIN v4.11, BCFBAF v3.01.
Test material
- Reference substance name:
- N-(3-(dimethylamino)propyl)-hexadecanamide / N-(3-(dimethylamino)propyl)-octadecanamide
- IUPAC Name:
- N-(3-(dimethylamino)propyl)-hexadecanamide / N-(3-(dimethylamino)propyl)-octadecanamide
- Details on test material:
- - Name of test material:
N-(3-(dimethylamino)propyl)-hexadecanamide
N-(3-(dimethylamino)propyl)-octadecanamide
Constituent 1
Results and discussion
Bioaccumulation factoropen allclose all
- Type:
- BCF
- Value:
- 11.83 L/kg
- Remarks on result:
- other: N-(3-(dimethylamino)propyl)-hexadecanamide, N-(3-(dimethylamino)propyl)-octadecanamide: Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero)
- Type:
- BCF
- Value:
- >= 2.73 - <= 3.11 L/kg
- Remarks on result:
- other: N-(3-(dimethylamino)propyl)-hexadecanamide: Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates)
- Type:
- BCF
- Value:
- >= 2.65 - <= 3.03 L/kg
- Remarks on result:
- other: N-(3-(dimethylamino)propyl)-octadecanamide: Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates)
Any other information on results incl. tables
BCFBAF Program (v3.01) Results:
==============================
SMILES : O=C(CCCCCCCCCCCCCCC)NCCCN(C)C
CHEM :
MOL FOR: C21 H44 N2 O1
MOL WT : 340.60
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 0.99 (BCF = 9.84 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.0102 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 0.44 (BAF = 2.73 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 2.01 (user entered)
Equation Used to Make BCF estimate:
Log BCF = 0.6598 log Kow - 0.333 + Correction
Correction(s): Value
No Applicable Correction Factors
Estimated Log BCF = 0.993 (BCF = 9.845 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 | Amide [-C(=O)-N or -C(=S)-N] | -0.5952 | -0.5952
Frag | 1 | Tertiary amine | -0.7829 | -0.7829
Frag | 3 | Methyl [-CH3] | 0.2451 | 0.7353
Frag | 17 | -CH2- [linear] | 0.0242 | 0.4112
L Kow| * | Log Kow = 2.01 (user-entered ) | 0.3073 | 0.6178
MolWt| * | Molecular Weight Parameter | | -0.8734
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | -1.9902
RESULT | Bio Half-Life (days) | | 0.01023
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 67.77 /day (10 gram fish)
kM (Rate Constant): 38.11 /day (100 gram fish)
kM (Rate Constant): 21.43 /day (1 kg fish)
kM (Rate Constant): 12.05 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 0.437 (BCF = 2.734 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 0.437 (BAF = 2.734 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 0.485 (BCF = 3.053 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 0.485 (BAF = 3.053 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 0.492 (BCF = 3.106 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 0.492 (BAF = 3.107 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 1.073 (BCF = 11.83 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.083 (BAF = 12.12 L/kg wet-wt)
SMILES : O=C(CCCCCCCCCCCCCCCCC)NCCCN(C)C
CHEM :
MOL FOR: C23 H48 N2 O1
MOL WT : 368.65
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 0.99 (BCF = 9.84 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.00969 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 0.42 (BAF = 2.65 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 2.01 (user entered)
Equation Used to Make BCF estimate:
Log BCF = 0.6598 log Kow - 0.333 + Correction
Correction(s): Value
No Applicable Correction Factors
Estimated Log BCF = 0.993 (BCF = 9.845 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 | Amide [-C(=O)-N or -C(=S)-N] | -0.5952 | -0.5952
Frag | 1 | Tertiary amine | -0.7829 | -0.7829
Frag | 3 | Methyl [-CH3] | 0.2451 | 0.7353
Frag | 19 | -CH2- [linear] | 0.0242 | 0.4596
L Kow| * | Log Kow = 2.01 (user-entered ) | 0.3073 | 0.6178
MolWt| * | Molecular Weight Parameter | | -0.9453
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | -2.0138
RESULT | Bio Half-Life (days) | |0.009687
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 71.55 /day (10 gram fish)
kM (Rate Constant): 40.24 /day (100 gram fish)
kM (Rate Constant): 22.63 /day (1 kg fish)
kM (Rate Constant): 12.72 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 0.424 (BCF = 2.653 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 0.424 (BAF = 2.653 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 0.473 (BCF = 2.973 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 0.473 (BAF = 2.973 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 0.482 (BCF = 3.031 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 0.482 (BAF = 3.031 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 1.073 (BCF = 11.83 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.083 (BAF = 12.12 L/kg wet-wt)
Applicant's summary and conclusion
- Conclusions:
- The BCF of the main constituents of C16-18 DMAPA amidoamine have been calculated using EPIWIN v4.11, BCFBAF v3.01, Arnot-Gobas BCF & BAF Methods.
Assuming a biotransformation rate of zero, the BCF of N-(3-(dimethylamino)propyl)-hexadecanamide as well as N-(3-(dimethylamino)propyl)-octadecanamide was 11.83 L/kg.
Including biotransformation rate estimates, the BCF of N-(3-(dimethylamino)propyl)-hexadecanamide was in the range of 2.73 - 3.11 L/kg; the BCF of N-(3-(dimethylamino)propyl)-octadecanamide was on the range of 2.65 - 3.03 L/kg.
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