Registration Dossier

Environmental fate & pathways

Bioaccumulation: aquatic / sediment

Currently viewing:

Administrative data

Link to relevant study record(s)

Referenceopen allclose all

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
calculation (if not (Q)SAR)
Remarks:
Estimated by calculation
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: see 'Justification for type of information'
Justification for type of information:
Data estimated by BCFBAF v 3.01 (EPIWEB v 4.1) which uses a valid calculation method; test substance was found to fall in the applicability domain of this method and results are adequate for the purpose of classification and labeling and/or risk assessment.
Qualifier:
according to
Guideline:
other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
Version / remarks:
See 'Principles of method if other than guideline'
Principles of method if other than guideline:
The Bioconcentration factor (BCF) value was calculated using BCFBAF v3.01 program of EPIWEB v 4.1.

GLP compliance:
no
Specific details on test material used for the study:
- Name of test material: Quaternary ammonium compounds, benzyl-C12-16-alkyldimethyl, chlorides (i.e., Benzyl C12-16 alkyl dimethyl QAS)
- Alkyl chain composition:
C8: <10%
C10: <10%
C12: 35 to 80%
C14: 20 to 55%
C16: 5 to 15%
C18: <10%
Details on estimation of bioconcentration:
BCFBAF v3.01 program of EPIWEB v 4.1. predicts ionic compounds as follows:
log BCF = 0.50 (log Kow < 5.0)
log BCF = 0.75 (log Kow 5.0 to 6.0)
log BCF = 1.75 (log Kow 6.0 to 7.0)
log BCF = 1.00 (log Kow 7.0 to 9.0)
log BCF = 0.50 (log Kow > 9.0)
The value of the BCF for the test substance was finally calculated on a weighted-average basis using the mole fractions of all the individual components.
Key result
Type:
BCF
Value:
66.74 L/kg
Basis:
other: log BCF from regression based method
Calculation basis:
other: weighted-average basis using the mole fractions of all the individual components; calculated based on estimated log Kow for individual components
Remarks on result:
other: log BCF was 1.77
Details on results:
1. C8: Quaternary ammonium compound, benzyl-C8-alkyldimethyl,chloride
SMILES : c1ccccc1CN(CL)(CCCCCCCC)(C)(C)
MOL FOR: C17 H30 CL1 N1
MOL WT : 283.89
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.086 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 0.21 (BAF = 1.64 L/kg wet-wt)

=============================
BCF (Bioconcentration Factor):
=============================
Log Kow (estimated) : 0.96
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 0.96

Equation Used to Make BCF estimate:
Log BCF = 0.50 (Ionic; Log Kow dependent)


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 | 1 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0341
Frag | 1 | Unsubstituted phenyl group (C6H5-) | -0.6032 | -0.6032
Frag | 1 | Aromatic-CH2 | -0.3365 | -0.3365
Frag | 5 | Aromatic-H | 0.2664 | 1.3319
Frag | 3 | Methyl [-CH3] | 0.2451 | 0.7353
Frag | 7 | -CH2- [linear] | 0.0242 | 0.1693
Frag | 1 | Quaternary amine | 0.0000 | 0.0000
Frag | 1 | Benzene | -0.4277 | -0.4277
L Kow| * | Log Kow = 0.96 (KowWin estimate) | 0.3073 | 0.2962
MolWt| * | Molecular Weight Parameter | | -0.7280
Const| * | Equation Constant | | -1.5058
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | -1.0656
RESULT | Bio Half-Life (days) | | 0.08597
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========

Biotransformation Rate Constant:
kM (Rate Constant): 8.062 /day (10 gram fish)
kM (Rate Constant): 4.534 /day (100 gram fish)
kM (Rate Constant): 2.55 /day (1 kg fish)
kM (Rate Constant): 1.434 /day (10 kg fish)

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 0.215 (BCF = 1.64 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 0.215 (BAF = 1.64 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 0.170 (BCF = 1.48 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 0.170 (BAF = 1.48 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 0.156 (BCF = 1.433 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 0.156 (BAF = 1.433 L/kg wet-wt)

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 0.273 (BCF = 1.877 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 0.277 (BAF = 1.891 L/kg wet-wt)

2. C10: Quaternary ammonium compound, benzyl-C10-alkyldimethyl,chloride
SMILES : c1ccccc1CN(CL)(CCCCCCCCCC)(C)(C)
MOL FOR: C19 H34 CL1 N1
MOL WT : 311.94
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.163 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 0.92 (BAF = 8.22 L/kg wet-wt)

=============================
BCF (Bioconcentration Factor):
=============================
Log Kow (estimated) : 1.95
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 1.95

Equation Used to Make BCF estimate:
Log BCF = 0.50 (Ionic; Log Kow dependent)


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 | 1 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0341
Frag | 1 | Unsubstituted phenyl group (C6H5-) | -0.6032 | -0.6032
Frag | 1 | Aromatic-CH2 | -0.3365 | -0.3365
Frag | 5 | Aromatic-H | 0.2664 | 1.3319
Frag | 3 | Methyl [-CH3] | 0.2451 | 0.7353
Frag | 9 | -CH2- [linear] | 0.0242 | 0.2177
Frag | 1 | Quaternary amine | 0.0000 | 0.0000
Frag | 1 | Benzene | -0.4277 | -0.4277
L Kow| * | Log Kow = 1.95 (KowWin estimate) | 0.3073 | 0.5981
MolWt| * | Molecular Weight Parameter | | -0.7999
Const| * | Equation Constant | | -1.5058
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | -0.7873
RESULT | Bio Half-Life (days) | | 0.1632
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========

Biotransformation Rate Constant:
kM (Rate Constant): 4.248 /day (10 gram fish)
kM (Rate Constant): 2.389 /day (100 gram fish)
kM (Rate Constant): 1.343 /day (1 kg fish)
kM (Rate Constant): 0.7554 /day (10 kg fish)

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 0.915 (BCF = 8.223 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 0.915 (BAF = 8.223 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 0.797 (BCF = 6.263 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 0.797 (BAF = 6.263 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 0.757 (BCF = 5.712 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 0.757 (BAF = 5.713 L/kg wet-wt)

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 1.014 (BCF = 10.34 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.024 (BAF = 10.56 L/kg wet-wt)

3. C12: Quaternary ammonium compound, benzyl-C12-alkyldimethyl,chloride
SMILES : c1ccccc1CN(CL)(CCCCCCCCCCCC)(C)(C)
MOL FOR: C21 H38 CL1 N1
MOL WT : 340.00
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.31 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 1.72 (BAF = 52.2 L/kg wet-wt)

=============================
BCF (Bioconcentration Factor):
=============================
Log Kow (estimated) : 2.93
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 2.93

Equation Used to Make BCF estimate:
Log BCF = 1.85 (Ionic; 11 or more -CH2- groups)


Estimated Log BCF = 1.850 (BCF = 70.79 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 | Unsubstituted phenyl group (C6H5-) | -0.6032 | -0.6032
Frag | 1 | Aromatic-CH2 | -0.3365 | -0.3365
Frag | 5 | Aromatic-H | 0.2664 | 1.3319
Frag | 3 | Methyl [-CH3] | 0.2451 | 0.7353
Frag | 11 | -CH2- [linear] | 0.0242 | 0.2661
Frag | 1 | Quaternary amine | 0.0000 | 0.0000
Frag | 1 | Benzene | -0.4277 | -0.4277
L Kow| * | Log Kow = 2.93 (KowWin estimate) | 0.3073 | 0.9000
MolWt| * | Molecular Weight Parameter | | -0.8719
Const| * | Equation Constant | | -1.5058
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | -0.5090
RESULT | Bio Half-Life (days) | | 0.3097
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========

Biotransformation Rate Constant:
kM (Rate Constant): 2.238 /day (10 gram fish)
kM (Rate Constant): 1.258 /day (100 gram fish)
kM (Rate Constant): 0.7077 /day (1 kg fish)
kM (Rate Constant): 0.398 /day (10 kg fish)

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 1.718 (BCF = 52.18 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.718 (BAF = 52.18 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 1.640 (BCF = 43.69 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 1.640 (BAF = 43.7 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 1.607 (BCF = 40.44 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 1.607 (BAF = 40.5 L/kg wet-wt)

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 1.960 (BCF = 91.29 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 2.009 (BAF = 102.2 L/kg wet-wt)

4. C14: Quaternary ammonium compound, benzyl-C14-alkyldimethyl,chloride
SMILES : c1ccccc1CN(CL)(CCCCCCCCCCCCCC)(C)(C)
MOL FOR: C23 H42 CL1 N1
MOL WT : 368.05
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.588 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 2.29 (BAF = 193 L/kg wet-wt)

=============================
BCF (Bioconcentration Factor):
=============================
Log Kow (estimated) : 3.91
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 3.91

Equation Used to Make BCF estimate:
Log BCF = 1.85 (Ionic; 11 or more -CH2- groups)


Estimated Log BCF = 1.850 (BCF = 70.79 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 | Unsubstituted phenyl group (C6H5-) | -0.6032 | -0.6032
Frag | 1 | Aromatic-CH2 | -0.3365 | -0.3365
Frag | 5 | Aromatic-H | 0.2664 | 1.3319
Frag | 3 | Methyl [-CH3] | 0.2451 | 0.7353
Frag | 13 | -CH2- [linear] | 0.0242 | 0.3144
Frag | 1 | Quaternary amine | 0.0000 | 0.0000
Frag | 1 | Benzene | -0.4277 | -0.4277
L Kow| * | Log Kow = 3.91 (KowWin estimate) | 0.3073 | 1.2018
MolWt| * | Molecular Weight Parameter | | -0.9438
Const| * | Equation Constant | | -1.5058
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | -0.2307
RESULT | Bio Half-Life (days) | | 0.5879
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========

Biotransformation Rate Constant:
kM (Rate Constant): 1.179 /day (10 gram fish)
kM (Rate Constant): 0.663 /day (100 gram fish)
kM (Rate Constant): 0.3729 /day (1 kg fish)
kM (Rate Constant): 0.2097 /day (10 kg fish)

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 2.285 (BCF = 192.8 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 2.285 (BAF = 192.8 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 2.325 (BCF = 211.5 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 2.327 (BAF = 212.2 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 2.327 (BCF = 212.1 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 2.334 (BAF = 216 L/kg wet-wt)

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 2.928 (BCF = 846.9 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 3.239 (BAF = 1732 L/kg wet-wt)

5. C16: Quaternary ammonium compound, benzyl-C16-alkyldimethyl,chloride
SMILES : c1ccccc1CN(CL)(CCCCCCCCCCCCCCCC)(C)(C)
MOL FOR: C25 H46 CL1 N1
MOL WT : 396.11
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt)
Biotransformation Half-Life (days) : 1.12 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 2.64 (BAF = 441 L/kg wet-wt)

=============================
BCF (Bioconcentration Factor):
=============================
Log Kow (estimated) : 4.89
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 4.89

Equation Used to Make BCF estimate:
Log BCF = 1.85 (Ionic; 11 or more -CH2- groups)


Estimated Log BCF = 1.850 (BCF = 70.79 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 | Unsubstituted phenyl group (C6H5-) | -0.6032 | -0.6032
Frag | 1 | Aromatic-CH2 | -0.3365 | -0.3365
Frag | 5 | Aromatic-H | 0.2664 | 1.3319
Frag | 3 | Methyl [-CH3] | 0.2451 | 0.7353
Frag | 15 | -CH2- [linear] | 0.0242 | 0.3628
Frag | 1 | Quaternary amine | 0.0000 | 0.0000
Frag | 1 | Benzene | -0.4277 | -0.4277
L Kow| * | Log Kow = 4.89 (KowWin estimate) | 0.3073 | 1.5037
MolWt| * | Molecular Weight Parameter | | -1.0157
Const| * | Equation Constant | | -1.5058
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | 0.0476
RESULT | Bio Half-Life (days) | | 1.116
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========

Biotransformation Rate Constant:
kM (Rate Constant): 0.6212 /day (10 gram fish)
kM (Rate Constant): 0.3493 /day (100 gram fish)
kM (Rate Constant): 0.1964 /day (1 kg fish)
kM (Rate Constant): 0.1105 /day (10 kg fish)

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 2.642 (BCF = 438.6 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 2.644 (BAF = 440.9 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 2.755 (BCF = 569 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 2.780 (BAF = 602 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 2.786 (BCF = 610.3 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 2.878 (BAF = 755.5 L/kg wet-wt)

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 3.815 (BCF = 6537 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 4.853 (BAF = 7.135e+004 L/kg wet-wt)

6. C18: Quaternary ammonium compound, benzyl-C18-alkyldimethyl,chloride
SMILES : c1ccccc1CN(CL)(CCCCCCCCCCCCCCCCCC)(C)(C)
MOL FOR: C27 H50 CL1 N1
MOL WT : 424.16
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt)
Biotransformation Half-Life (days) : 2.12 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 2.94 (BAF = 879 L/kg wet-wt)

=============================
BCF (Bioconcentration Factor):
=============================
Log Kow (estimated) : 5.87
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 5.87

Equation Used to Make BCF estimate:
Log BCF = 1.85 (Ionic; 11 or more -CH2- groups)


Estimated Log BCF = 1.850 (BCF = 70.79 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 | Unsubstituted phenyl group (C6H5-) | -0.6032 | -0.6032
Frag | 1 | Aromatic-CH2 | -0.3365 | -0.3365
Frag | 5 | Aromatic-H | 0.2664 | 1.3319
Frag | 3 | Methyl [-CH3] | 0.2451 | 0.7353
Frag | 17 | -CH2- [linear] | 0.0242 | 0.4112
Frag | 1 | Quaternary amine | 0.0000 | 0.0000
Frag | 1 | Benzene | -0.4277 | -0.4277
L Kow| * | Log Kow = 5.87 (KowWin estimate) | 0.3073 | 1.8056
MolWt| * | Molecular Weight Parameter | | -1.0877
Const| * | Equation Constant | | -1.5058
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | 0.3259
RESULT | Bio Half-Life (days) | | 2.118
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========

Biotransformation Rate Constant:
kM (Rate Constant): 0.3273 /day (10 gram fish)
kM (Rate Constant): 0.184 /day (100 gram fish)
kM (Rate Constant): 0.1035 /day (1 kg fish)
kM (Rate Constant): 0.0582 /day (10 kg fish)

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 2.876 (BCF = 752.3 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 2.944 (BAF = 879.3 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 3.011 (BCF = 1025 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 3.316 (BAF = 2072 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 3.051 (BCF = 1125 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 3.658 (BAF = 4550 L/kg wet-wt)

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 4.304 (BCF = 2.012e+004 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 6.279 (BAF = 1.901e+006 L/kg wet-wt)


Table1. Calculation Details

Alkyl chain

Mass fraction (mi)

Molecular weight (Mi, g/mol)

mi/Mi

Mole fraction Xi = (mi/Mi)/Σ(mi/Mi)

Estimated BCF (L/kg wet-wt) from BCFBAF v3.01

Estimated log BCF from BCFBAF v3.01

BCF of mole fraction (BAF x Xi)

log BCF of mole fraction (log BCF x Xi)

C8

0.03

283.89

0.000105675

3.74E-02

3.16

0.5

1.18E-01

1.87E-02

C10

0.02

311.94

6.41149E-05

2.27E-02

3.16

0.5

7.17E-02

1.13E-02

C12

0.50

340

0.001470588

5.20E-01

70.8

1.85

3.68E+01

9.63E-01

C14

0.30

368.05

0.000815107

2.88E-01

70.8

1.85

2.04E+01

5.34E-01

C16

0.10

396.11

0.000252455

8.93E-02

70.8

1.85

6.33E+00

1.65E-01

C18

0.05

424.16

0.00011788

4.17E-02

70.8

1.85

2.95E+00

7.72E-02

 

∑1.00

 

∑0.00282582

∑1.00E+00

 

 

∑66.74

∑1.77

Conclusions:
Under the study conditions, the weighted average estimated BCF value of the test substance using BCFBAF v3.01 (EPIWEB v 4.1) was found to be 66.74 L/kg. The log BCF value was 1.77.

Executive summary:

A study was conducted to determine the bioaccumulation: aquatic / sediment of the test substance. The bioaccumulation potential was estimated using the BCFBAF v.3.01 model of EPIWEB v.4.1. BCF values were calculated for the individual components. The final BCF value of the test substance was calculated on a weighted-average basis using the mole fractions of all the individual components. Under the study conditions, the weighted average estimated BCF value of the test substance using BCFBAF v3.01 (EPIWEB v 4.1) was found to be 66.74 L/kg. The log BCF value was 1.77 (US EPA, 2012).

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
experimental study
Adequacy of study:
key study
Study period:
1989
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
EPA OPP 165-4 (Laboratory Studies of Pesticide Accumulation in Fish)
Deviations:
no
GLP compliance:
yes
Specific details on test material used for the study:
- Name of test material (as cited in study report): Alkyldimethylbenzylammonium chloride (ADBAC)
- Lot/batch No.: 05-6K
- Radiochemical purity (if radiolabelling): 98.9%
- Specific activity of radiolabelled test substance: 227013 disintegrations per minute per microgram (dpm/ug)
- Stability under test conditions: Non-radiolabelled ADBAC is hydrolytically and photolytically stable under the conditions of this study and has been shown to be stable in aqueous, alcohol and alcohol/aqueous solutions for extended periods, e.g. at least five years under standard laboratory conditions.
- Storage: Stored in the dark at room temperature.
Radiolabelling:
yes
Details on sampling:
A stock solution of 2.4 mg/mL was formulated by mixing radiolabeled test substance with unlabeled test substance and diluting with water.
Following dilution with unlabeled test substance, the percent radiolabeled test substance in the mixture was 0.337 or 0.00337 as a decimal. On a combined test substance basis (both labeled and unlabeled) the calculated specific activity was 227013 dpm ug x 0.00337 = 765.03 dpm/ug
Vehicle:
not specified
Test organisms (species):
Lepomis macrochirus
Details on test organisms:
Test organisms:
- Common name: Bluegill
- Strain: SLS Lot 88A9
- Source: Froma culture maintained at Springborn Life Sciences, Inc.
- Length at study initiation (lenght definition, mean, range and SD): 65 mm
- Weight at study initiation (mean and range, SD): 3.6g
- Health status: Normal and healthy
- Frequency of observations: daily
Acclimation:
- Acclimation period: 14d prior to test initiation
- Acclimation conditions (same as test or not): yes
- Type and amount of food: dry pelleted food, ad libitum, daily throughout the 14d period, except 24h before testing.
Route of exposure:
aqueous
Test type:
flow-through
Water / sediment media type:
natural water: freshwater
Total exposure / uptake duration:
35 d
Total depuration duration:
21 d
Hardness:
22-32 mg/L CaCO3
Test temperature:
16-21°C
pH:
6.7-7.6
Dissolved oxygen:
6.2 -10.1 mg/L (64-94% of saturation)
Details on test conditions:
Test system:
- Test vessel: 76 x 40 x 30 cm aquaria
- Type (delete if not applicable): open
- Material, size, headspace, fill volume: 75L
- Renewal rate of test solution (frequency/flow rate): 4-4.7 tank volume replacements/d; 2L water to each aquaria at an average rate of 375 times/d
- No. of organisms per vessel: 190
- Biomass loading rate: 0.91 g/L/day
Test medium / water parameters:
- Source/preparation of dilution water: dilution water used for this test was from the same source as the water which flowed into the fish holding tank and was characterised weekly.
- Alkalinity: 21-24 mg/L CaCO3
- Conductance: 100-130 umhos/cm
Other test conditions:
- Photoperiod: 16h light/ 8h dark
Sampling period:
- To monitor initial concentration of 14C residues in water: 5 mL of samples were collected on Days 4, 3, 2, and 1 before introduction of fish
- To monitor concentration of 14C residues in water during the test: 5 mL of samples were collected on Days 1, 3, 7, 8, 9, 10, 14, 21, 23, 28 and 35 of exposure
- To quantify the accumulation and elimination of 14C residues in the edible, non-edible tissue of fish: 5 fish were collected, eviscerated and filleted on Day 1, 3, 7, 10, 14, 21, 28 and 35 of exposure.
- To quantify background 14C residues of test substance: 5 control fish were also collected, eviscerated and filleted on Day 35 of exposure and Day 21 of depuration.
- To estimate the half-life of the accumulated 14C residue present in the fish during depuration period: water and tissue samples were collected from the tankon Day 1, 3, 7, 10, 14, 16 and 21 of depuration. Five fish were collected at each interval for analysis.
Other:
- Steady state was determined by measuring 14C residue conc. for 3 consecutive sampling intervals.
- After 35d of exposure, 35 of remaining fish in the treatment aquarium were transferred to a clean aquarium into which untreated dilution water was introduced at a rate equal to flow rate during exposure.
- Triplicate edible fish tissue samples from Day 35 of exposure were prepared for a hexane and methanol extraction procedure.
- To estimate the amount of 14C residues bound to the external surface of the skin of fish: 10 fish were removed after 35d of exposure, eviscerated, filleted and the muscle portions were scraped off the skin. The skin portions were subsequently combustible to determine the residue conc. of the test substance.
Nominal and measured concentrations:
Nominal concentration: 0.05 mg/L
Measured concentration: 0.076 mg/L
Reference substance (positive control):
no
Details on estimation of bioconcentration:
BCF factors for edible, non-edible and whole body fish tissue were determined by dividing the mean measured equilibrium 14C tissue concentration for each tissue type by the mean measured water concentration for the entire exposure period.

For comparison, an additonal method of calculating BCF factors wher the ratio of the uptake constant (Ku) to the depuration constant (Kd) was utilized. i.e.,
BCF = Ku/Kd

Key result
Type:
BCF
Value:
79 dimensionless
Basis:
whole body w.w.
Calculation basis:
other: mean
Remarks on result:
other: predicted BCF (calculated using uptake and depuration constants) = 110
Remarks:
conc. in environment / dose: 0.076 mg/L
Key result
Type:
BCF
Value:
160 dimensionless
Basis:
non-edible fraction
Calculation basis:
other: mean
Remarks on result:
other: predicted BCF = 190
Remarks:
conc. in environment / dose: 0.076 mg/L
Type:
BCF
Value:
33
Basis:
edible fraction
Calculation basis:
other: mean
Remarks on result:
other: predicted BCF = 50
Remarks:
Conc.in environment / dose:0.076 mg/L
Key result
Elimination:
yes
Parameter:
DT50
Depuration time (DT):
21 d
Results with reference substance (positive control):
-
Details on results:
- Mortality of test organisms: two treated fish (in a population of 190) died
- Behavioural abnormalities: None

EXPOSURE PHASE:
- The mean 14C residues measured in the edible tissue reached steady state on Day 14 and remained relatively constant throughout the remainder of the exposure (mean range 2.10-3.36 mg/kg).
- Mean steady state conc. in edible tissue and mean conc. in the water during the period 0-35 d: 2.54±0.67 mg/kg and 0.076±0.024 mg/L. The mean steady state BCF factor in the edible tissue during the 35 d of exposure was determined to be 33X.
- The mean 14C residues measured in the non-edible tissue reached steady state on Day 14 and ranged from 11-13 mg/kg during the remainder of the 35-d exposure.
- Mean steady state in non-edible tissue and mean conc. in the water during the period 0-35 d: 12±2.3 mg/kg and 0.076±0.024 mg/L. The mean steady state BCF factor in the non-edible tissue during the 35 d of exposure was determined to be 160X.
- The mean steady state conc. of 14C residue conc. in whole fish and mean conc. in the water during the period 0.35 d: 6±1.5 mg/kg and 0.076±0.024 mg/L.. The mean steady state BCF factor in the whole body of fish during the 35 d of exposure was determined to be 79X.
- The residues in control were below the detectable level; small residues seen were due to contamination.
- Analytical results of the polar (methanol) solvent and non-polar (hexane) solvent extractions of edible tissue samples revealed 11% of the 14C residues accumulated in the exposure were extractable with methanol, 2.4% with hexane and 75% were not extractable with either solvent.

DEPURATION PHASE:
- Analyses of the tissues during the depuration phase indicated that in each case there was a continuous elimination of 14C residues from the respective tissues over the course of the 21 d depuration period.
- Concentration of 14C residues present in the water of the depuration aquarium remained <= 0.014 mg/L, the limit of radiometric detection throughout the 21 d depuration period.
- Half-life for non-edible tissue was: Between Days 14 and 21. By Day 21, the fish had eliminated 29%, 60% and 44% of the 14C residues that had been present on the last day of exposure on each of the tissues (i.e., edible, non-edible and whole body tissues respectively).
- Half-life based on model calculations (using 1st order kinetics) were: 16, 10 and 12 d for edible, non-edible and whole body tissues respectively.
- The conc. of the residual test substance on the skin was observed to be higher than those found in the total edible tissue (skin and muscle combined) indicating significant binding of the test substance to skin and scales of fish.


Given the known strong affinity for the cationic compounds like the test substance to bind to essentially all surfaces, a logical explanation for the observed slow depuration is that the 14C residues were strongly bound to surfaces exposed to the treated water, e.g., gills, skin and intestine. The phenomenon has been clearly demonstrated with other quarternary ammonium compounds.

Validity criteria fulfilled:
not specified
Conclusions:
Under the test conditions, the whole body BCF of the test substance was determined to be 79 indicating a low potential to bioaccumulate.
Executive summary:

A study was conducted to determine the bioaccumulation potential of the test substance according to EPA OPP 165-4, in compliance with GLP. The bioaccumulation potential was evaluated in Lepomis macrochirus (bluegill fish). The fish were continuously exposed to a nominal concentration of 0.050 mg/L of the test substance (equivalent to a measured concentration of 0.076 mg/L) in well water for 35 days, after which 35 fish were transferred to flowing, uncontaminated water for a 21 day depuration period. Sampling intervals were Days 0, 1, 3, 7, 9, 10, 14, 21, 23, 28 and 35 for the exposure period and Days 1, 3, 7, 10, 14 and 21 for the depuration period. Water samples were collected on Day 8 of the exposure period and Day 16 of the depuration for analytic determination of the test substance concentration. Radiometric analyses of the water and selected fish tissues revealed that the mean steady state BCF factors in the edible, non-edible and whole body tissue during the 35 days of exposure were 33, 160 and 79, that the half-life for non-edible tissue was attained between Days 14 and 21 (by Day 21, the fish had eliminated 29, 60 and 44% of the 14C residues that had been present on the last day of exposure in each of the tissues (edible, non-edible and whole body tissues respectively), and that the concentration of residual test substance on the skin was higher than the one found in the total edible tissue (skin and muscle combined) indicating significant binding of the test substance to skin and scales of fish. Based on the results of the study, the whole body BCF was determined to be 79 (Fackler, 1989).

Description of key information

The whole body BCF in fish was determined to be 79.

Key value for chemical safety assessment

BCF (aquatic species):
79 dimensionless

Additional information

Study 1. A study was conducted to determine the bioaccumulation: aquatic / sediment of the test substance. The bioaccumulation potential was estimated using the BCFBAF v.3.01 model of EPIWEB v.4.1. BCF values were calculated for the individual components. The final BCF value of the test substance was calculated on a weighted-average basis using the mole fractions of all the individual components.Under the study conditions, the weighted average estimated BCF value of the test substance using BCFBAF v3.01 (EPIWEB v 4.1) was found to be 66.74 L/kg. The log BCF value was 1.77 (US EPA, 2012).

Study 2. A study was conducted to determine the bioaccumulation potential of the test substance according to EPA OPP 165-4, in compliance with GLP.The bioaccumulation potential was evaluated in Lepomis macrochirus (bluegill fish). The fish were continuously exposed to a nominal concentration of 0.050 mg/L of the test substance (equivalent to a measured concentration of 0.076 mg/L) in well water for 35 days, after which 35 fish were transferred to flowing, uncontaminated water for a 21 day depuration period. Sampling intervals were Days 0, 1, 3, 7, 9, 10, 14, 21, 23, 28 and 35 for the exposure period and Days 1, 3, 7, 10, 14 and 21 for the depuration period. Water samples were collected on Day 8 of the exposure period and Day 16 of the depuration for analytic determination of the test substance concentration. Radiometric analyses of the water and selected fish tissues revealed that the mean steady state BCF factors in the edible, non-edible and whole body tissue during the 35 days of exposure were 33, 160 and 79, that the half-life for non-edible tissue was attained between Days 14 and 21 (by Day 21, the fish had eliminated 29, 60 and 44% of the 14C residues that had been present on the last day of exposure in each of the tissues (edible, non-edible and whole body tissues respectively), and that the concentration of residual test substance on the skin was higher than the one found in the total edible tissue (skin and muscle combined) indicating significant binding of the test substance to skin and scales of fish. Based on the results of the study, the whole body BCF was determined to be 79 (Fackler, 1989).