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Bioaccumulation: aquatic / sediment

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Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
Data estimated by BCFBAF v 3.01 (EPISuite 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
Principles of method if other than guideline:
The Bioconcentration factor (BCF) was calculated using BCFBAF v3.01 program of EPISuite v 4.1.
Specific details on test material used for the study:
- Name of test material: Quaternary ammonium compounds, (C16-18 and C18-unsatd. alkyl) trimethyl, chlorides (i.e., tallow alkyl trimethyl ammonium chloride)
-Alkyl chain composition:
C12: ≤5%
C14: ≤5%
C16: 10 to 35%
C18: 10 to 35%
C18’: 20 to 50%
C18”: ≤10%
Details on estimation of bioconcentration:
BCFBAF v3.01 program of EPISuite 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 BCF value was finally calculated on a weighted-average basis using the mole fractions of all the individual components.


Key result
Type:
BCF
Value:
70.8 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: The Log BCF was 1.85
Details on results:
Result Details:
1. C12: Quaternary ammonium compound, C12-alkyltrimethyl,chloride
SMILES : CCCCCCCCCCCCN(CL)(C)(C)(C)
MOL FOR: C15 H34 CL1 N1
MOL WT : 263.90
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.277 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 0.40 (BAF = 2.5 L/kg wet-wt)

=============================
BCF (Bioconcentration Factor):
=============================
Log Kow (estimated) : 1.22
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 1.22

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 | 4 | Methyl [-CH3] | 0.2451 | 0.9804
Frag | 11 | -CH2- [linear] | 0.0242 | 0.2661
Frag | 1 | Quaternary amine | 0.0000 | 0.0000
L Kow| * | Log Kow = 1.22 (KowWin estimate) | 0.3073 | 0.3751
MolWt| * | Molecular Weight Parameter | | -0.6767
Const| * | Equation Constant | | -1.5058
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | -0.5581
RESULT | Bio Half-Life (days) | | 0.2766
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========

Biotransformation Rate Constant:
kM (Rate Constant): 2.506 /day (10 gram fish)
kM (Rate Constant): 1.409 /day (100 gram fish)
kM (Rate Constant): 0.7924 /day (1 kg fish)
kM (Rate Constant): 0.4456 /day (10 kg fish)

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 0.398 (BCF = 2.5 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 0.398 (BAF = 2.5 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 0.304 (BCF = 2.016 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 0.304 (BAF = 2.016 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 0.278 (BCF = 1.896 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 0.278 (BAF = 1.896 L/kg wet-wt)

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 0.426 (BCF = 2.67 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 0.431 (BAF = 2.696 L/kg wet-wt)

2. C14: Quaternary ammonium compound, C14-alkyltrimethyl,chloride
SMILES : CCCCCCCCCCCCCCN(CL)(C)(C)(C)
MOL FOR: C17 H38 CL1 N1
MOL WT : 291.95
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.525 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 1.21 (BAF = 16.1 L/kg wet-wt)

=============================
BCF (Bioconcentration Factor):
=============================
Log Kow (estimated) : 2.20
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 2.20

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 | 4 | Methyl [-CH3] | 0.2451 | 0.9804
Frag | 13 | -CH2- [linear] | 0.0242 | 0.3144
Frag | 1 | Quaternary amine | 0.0000 | 0.0000
L Kow| * | Log Kow = 2.20 (KowWin estimate) | 0.3073 | 0.6770
MolWt| * | Molecular Weight Parameter | | -0.7487
Const| * | Equation Constant | | -1.5058
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | -0.2798
RESULT | Bio Half-Life (days) | | 0.525
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========

Biotransformation Rate Constant:
kM (Rate Constant): 1.32 /day (10 gram fish)
kM (Rate Constant): 0.7424 /day (100 gram fish)
kM (Rate Constant): 0.4175 /day (1 kg fish)
kM (Rate Constant): 0.2348 /day (10 kg fish)

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 1.206 (BCF = 16.07 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.206 (BAF = 16.07 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 1.051 (BCF = 11.26 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 1.051 (BAF = 11.26 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 1.002 (BCF = 10.06 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 1.003 (BAF = 10.06 L/kg wet-wt)

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 1.254 (BCF = 17.94 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.267 (BAF = 18.5 L/kg wet-wt)

3. C16: Quaternary ammonium compound, C16-alkyltrimethyl,chloride
SMILES : CCCCCCCCCCCCCCCCN(CL)(C)(C)(C)
MOL FOR: C19 H42 CL1 N1
MOL WT : 320.01
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt)
Biotransformation Half-Life (days) : 1.03 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 2.10 (BAF = 127 L/kg wet-wt)

=============================
BCF (Bioconcentration Factor):
=============================
Log Kow (estimated) : 3.18
Log Kow (experimental): 3.23
Log Kow used by BCF estimates: 3.23

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 | 4 | Methyl [-CH3] | 0.2451 | 0.9804
Frag | 15 | -CH2- [linear] | 0.0242 | 0.3628
Frag | 1 | Quaternary amine | 0.0000 | 0.0000
L Kow| * | Log Kow = 3.23 (experimental ) | 0.3073 | 0.9927
MolWt| * | Molecular Weight Parameter | | -0.8206
Const| * | Equation Constant | | -1.5058
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | 0.0124
RESULT | Bio Half-Life (days) | | 1.029
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========

Biotransformation Rate Constant:
kM (Rate Constant): 0.6736 /day (10 gram fish)
kM (Rate Constant): 0.3788 /day (100 gram fish)
kM (Rate Constant): 0.213 /day (1 kg fish)
kM (Rate Constant): 0.1198 /day (10 kg fish)

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 2.103 (BCF = 126.8 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 2.103 (BAF = 126.8 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 1.988 (BCF = 97.37 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 1.989 (BAF = 97.49 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 1.946 (BCF = 88.24 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 1.948 (BAF = 88.7 L/kg wet-wt)

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 2.259 (BCF = 181.5 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 2.348 (BAF = 222.7 L/kg wet-wt)

4. C18: Quaternary ammonium compound, C18-alkyltrimethyl,chloride
SMILES : CCCCCCCCCCCCCCCCCCN(CL)(C)(C)(C)
MOL FOR: C21 H46 CL1 N1
MOL WT : 348.06
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt)
Biotransformation Half-Life (days) : 1.89 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 2.72 (BAF = 524 L/kg wet-wt)

=============================
BCF (Bioconcentration Factor):
=============================
Log Kow (estimated) : 4.17
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 4.17

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 | 4 | Methyl [-CH3] | 0.2451 | 0.9804
Frag | 17 | -CH2- [linear] | 0.0242 | 0.4112
Frag | 1 | Quaternary amine | 0.0000 | 0.0000
L Kow| * | Log Kow = 4.17 (KowWin estimate) | 0.3073 | 1.2807
MolWt| * | Molecular Weight Parameter | | -0.8925
Const| * | Equation Constant | | -1.5058
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | 0.2768
RESULT | Bio Half-Life (days) | | 1.892
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========

Biotransformation Rate Constant:
kM (Rate Constant): 0.3665 /day (10 gram fish)
kM (Rate Constant): 0.2061 /day (100 gram fish)
kM (Rate Constant): 0.1159 /day (1 kg fish)
kM (Rate Constant): 0.06517 /day (10 kg fish)

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 2.718 (BCF = 522.6 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 2.719 (BAF = 524 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 2.717 (BCF = 520.8 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 2.725 (BAF = 530.4 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 2.704 (BCF = 505.6 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 2.728 (BAF = 534.9 L/kg wet-wt)

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 3.175 (BCF = 1495 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 3.634 (BAF = 4301 L/kg wet-wt)

5. C18’: Quaternary ammonium compound, C18’-alkyltrimethyl,chloride
SMILES : CCCCCCCCC=CCCCCCCCCN(CL)(C)(C)(C)
MOL FOR: C21 H44 CL1 N1
MOL WT : 346.04
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt)
Biotransformation Half-Life (days) : 2.32 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 2.68 (BAF = 479 L/kg wet-wt)

=============================
BCF (Bioconcentration Factor):
=============================
Log Kow (estimated) : 3.95
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 3.95

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 | 4 | Methyl [-CH3] | 0.2451 | 0.9804
Frag | 15 | -CH2- [linear] | 0.0242 | 0.3628
Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.1977
Frag | 1 | Quaternary amine | 0.0000 | 0.0000
Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000
L Kow| * | Log Kow = 3.95 (KowWin estimate) | 0.3073 | 1.2146
MolWt| * | Molecular Weight Parameter | | -0.8874
Const| * | Equation Constant | | -1.5058
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | 0.3652
RESULT | Bio Half-Life (days) | | 2.319
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========

Biotransformation Rate Constant:
kM (Rate Constant): 0.299 /day (10 gram fish)
kM (Rate Constant): 0.1681 /day (100 gram fish)
kM (Rate Constant): 0.09454 /day (1 kg fish)
kM (Rate Constant): 0.05316 /day (10 kg fish)

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 2.679 (BCF = 477.6 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 2.680 (BAF = 478.7 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 2.622 (BCF = 418.4 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 2.628 (BAF = 424.1 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 2.593 (BCF = 391.4 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 2.609 (BAF = 406.6 L/kg wet-wt)

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 2.968 (BCF = 929.4 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 3.300 (BAF = 1997 L/kg wet-wt)

6. C18”: Quaternary ammonium compound, C18”- alkyltrimethyl,chloride
SMILES : CCCCCCCCC=CCCCC=CCCCN(CL)(C)(C)(C)
MOL FOR: C21 H42 CL1 N1
MOL WT : 344.03
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt)
Biotransformation Half-Life (days) : 2.84 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 2.59 (BAF = 389 L/kg wet-wt)

=============================
BCF (Bioconcentration Factor):
=============================
Log Kow (estimated) : 3.74
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 3.74

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 | 4 | Methyl [-CH3] | 0.2451 | 0.9804
Frag | 13 | -CH2- [linear] | 0.0242 | 0.3144
Frag | 4 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.3954
Frag | 1 | Quaternary amine | 0.0000 | 0.0000
Frag | 4 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000
L Kow| * | Log Kow = 3.74 (KowWin estimate) | 0.3073 | 1.1485
MolWt| * | Molecular Weight Parameter | | -0.8822
Const| * | Equation Constant | | -1.5058
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | 0.4536
RESULT | Bio Half-Life (days) | | 2.842
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========

Biotransformation Rate Constant:
kM (Rate Constant): 0.2439 /day (10 gram fish)
kM (Rate Constant): 0.1371 /day (100 gram fish)
kM (Rate Constant): 0.07712 /day (1 kg fish)
kM (Rate Constant): 0.04337 /day (10 kg fish)

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 2.589 (BCF = 387.9 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 2.590 (BAF = 388.8 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 2.482 (BCF = 303.3 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 2.486 (BAF = 306.4 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 2.441 (BCF = 275.9 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 2.452 (BAF = 283.1 L/kg wet-wt)

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 2.759 (BCF = 573.7 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 2.990 (BAF = 978.1 L/kg wet-wt)

Table: 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 (BCF x Xi)

log BCF of mole fraction (log BCF x Xi)

C12

0.05

263.9

0.000189466

6.29E-02

70.8

1.85

4.45

1.16E-01

C14

0.05

291.95

0.000171262

5.68E-02

70.8

1.85

4.02

1.05E-01

C16

0.23

320.01

0.000718728

2.38E-01

70.8

1.85

16.89

4.41E-01

C18

0.22

348.06

0.000632075

2.10E-01

70.8

1.85

14.85

3.88E-01

C18'

0.35

346.04

0.001011444

3.36E-01

70.8

1.85

23.76

6.21E-01

C18"

0.1

344.03

0.000290672

9.65E-02

70.8

1.85

6.83

1.78E-01

 

∑1.00

 

∑0.003013646

∑1.00E+00

 

 

∑70.80

∑1.85

Conclusions:
The weighted average estimated BCF value of C16-C18 and C18-unsatd. TMAC using BCFBAF v3.01 (EPISuite v 4.1) was found to be 70.80 L/kg. The Log BCF value was 1.85.
Executive summary:

The bioaccumulation potential of C16-18 and C18 unsatd. TMAC was estimated using the BCFBAF v3.01 model of EPISuite v4.1. BCF values were calculated for the individual components. The final BCF value was calculated on a weighted-average basis using the mole fractions of all the individual components. The estimated weighted average BCF value was found to be 70.80 L/kg ww. The Log BCF value was 1.85.

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
read-across based on grouping of substances (category approach)
Adequacy of study:
key study
Study period:
1989
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Remarks:
RA study
Justification for type of information:
Refer to the Quaternary ammonium salts (QAS) category or section 13 for details on the category justification. The study with the read across substance is considered sufficient to fulfil the information requirements as further explained in the provided endpoint summary.
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:
- 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.
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 dpmug x 0.00337 = 765.03 dpm/ug
Test organisms (species):
Lepomis macrochirus
Details on test organisms:
Test organism:
- 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: 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.

Others:
- 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 35 d 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
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 were 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
Key result
Type:
BCF
Value:
33 dimensionless
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
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 0-35d: 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 35d 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 35d 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 35d 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 21d 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 21d 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 12d 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 are 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:
Based on the results of the read across study, 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 aquatic bioaccumulation of the read across substance, quaternary ammonium compounds, benzyl C12-C16 (even numbered)-alkyldimethyl chlorides (C12 -16 ADBAC), 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 (i.e., 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 estimated BCF value of C16 -18 and C18 -unsatd. TMAC was 70.8 L/kg ww (log BCF =1.85), indicating a low potential to bioaccumulate. This is supported by an experimental BCF value of 79 determined for the read-across substance, C12-16 ADBAC, in bluegill fish.

Key value for chemical safety assessment

BCF (aquatic species):
70.8 L/kg ww

Additional information

Study 1: The bioaccumulation potential of C16-18 and C18 unsatd. TMAC was estimated using the BCFBAF v3.01 model of EPISuite v4.1. BCF values were calculated for the individual components. The final BCF value was calculated on a weighted-average basis using the mole fractions of all the individual components. The estimated weighted average BCF value was found to be 70.80 L/kg ww. The Log BCF value was 1.85 (US EPA, 2012).

Study 2: A study was conducted to determine the aquatic bioaccumulation of the read across substance, C12 -16 ADBAC, 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 (i.e., 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).