Registration Dossier
Registration Dossier
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EC number: 262-134-8 | CAS number: 60270-33-9
Bioaccumulation: aquatic / sediment
Administrative data
- Endpoint:
- bioaccumulation: aquatic / sediment
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification
Data source
Reference
- Reference Type:
- other: unpublished calculation
- Title:
- Calculation of physicochemical properties of DIMAPDO
- Author:
- Kao Corporation
- Year:
- 2 015
- Report date:
- 2015
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- calculation with EpiSuite v4.11, BCFBAF v3.01
- GLP compliance:
- no
Test material
- Reference substance name:
- N-[3-(dimethylamino)propyl]docosanamide
- EC Number:
- 262-134-8
- EC Name:
- N-[3-(dimethylamino)propyl]docosanamide
- Cas Number:
- 60270-33-9
- Molecular formula:
- C27H56N2O
- IUPAC Name:
- N-[3-(dimethylamino)propyl]docosanamide
- Details on test material:
- - Chemical name: Behenamidopropyl dimethylamine
Constituent 1
Results and discussion
Bioaccumulation factoropen allclose all
- Type:
- BCF
- Value:
- 35.3 L/kg
- Remarks on result:
- other: regression-based estimate
- Type:
- BAF
- Value:
- 6.37 L/kg
- Remarks on result:
- other: Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates, upper trophic level)
Any other information on results incl. tables
BCFBAF Program (v3.01) Results:
==============================
SMILES : O=C(NCCCN(C)C)CCCCCCCCCCCCCCCCCCCCC
CHEM :
MOL FOR: C27 H56 N2 O1
MOL WT : 424.76
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.55 (BCF = 35.3 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.0157 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 0.80 (BAF = 6.37 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 2.85 (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 = 1.547 (BCF = 35.27 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 | 23 | -CH2- [linear] | 0.0242 | 0.5563
L Kow| * | Log Kow = 2.85 (user-entered ) | 0.3073 | 0.8759
MolWt| * | Molecular Weight Parameter | | -1.0892
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | -1.8028
RESULT | Bio Half-Life (days) | | 0.01575
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 44.01 /day (10 gram fish)
kM (Rate Constant): 24.75 /day (100 gram fish)
kM (Rate Constant): 13.92 /day (1 kg fish)
kM (Rate Constant): 7.827 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 0.804 (BCF = 6.37 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 0.804 (BAF = 6.37 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 0.897 (BCF = 7.881 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 0.897 (BAF = 7.881 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 0.920 (BCF = 8.324 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 0.920 (BAF = 8.326 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 1.883 (BCF = 76.43 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.925 (BAF = 84.19 L/kg wet-wt)
Applicant's summary and conclusion
- Conclusions:
- The BCF of DIMAPDO was calculated to be 35.3 L/kg wwt (regression-based estimate), the BAF was calculated to be 6.37 L/kg wwt (Arnot-Gobas, upper trophic level) (EpiSuite v4.11, BCFBAF v3.01).
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