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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Reference
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 the BCFBAF v 3.01 model of EPIWEB v 4.1 which uses a valid estimation method; the 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
Guideline:
other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
Details on estimation of bioconcentration:
The bioaccumulation potential of the test substance was estimated using the BCFBAF v 3.01 model of EPIWEB v 4.1. BCF values were calculated for the individual components using the following equation: Log BCF = 0.6598 log Kow - 0.333 + Correction. The final BCF was calculated on a weighted-average basis using the mole fractions of all individual components.
Key result
Value:
112.53 other: L/kg w/w
Basis:
other: estimated from regression-based method
Calculation basis:
other: calculated based on estimated log Kow for individual components
Remarks on result:
other: Log BCF was 1.93

Table 1: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)

C16

0.04

343.55

0.000116431

4.29E-02

31.1

1.49

1.34E+00

6.40E-02

C18

0.02

371.61

5.38199E-05

1.98E-02

138

2.14

2.74E+00

4.25E-02

C18'

0.40

369.59

0.00108228

3.99E-01

99.7

2

3.98E+01

7.98E-01

C18’'

0.38

367.58

0.001033789

3.81E-01

71.9

1.86

2.74E+01

7.09E-01

C18’’'

0.12

365.56

0.000328263

1.21E-01

51.9

1.71

6.28E+00

2.07E-01

C20

0.02

399.66

5.00425E-05

1.85E-02

614

2.79

1.13E+01

5.15E-02

C22

0.02

427.72

4.67596E-05

1.72E-02

1.37E+03

3.14

2.36E+01

5.42E-02

 

∑1

 

∑0.002711386

∑1.00E+00

 

 

∑112.53

∑1.93

RESULT DETAILS:

 

1. C16: N,N-bis(hydroxyethyl)hexadecanamide

SMILES : O=C(N(CCO)CCO)CCCCCCCCCCCCCCC

MOL FOR: C20 H41 N1 O3

MOL WT : 343.55

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

Summary Results:

 Log BCF (regression-based estimate): 1.49 (BCF = 31.1 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.117 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 1.70 (BAF = 49.8 L/kg wet-wt)

 

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

BCF (Bioconcentration Factor):

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

Log Kow (estimated) : 4.85

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 4.85

 

Equation Used to Make BCF estimate:

  Log BCF = 0.6598 log Kow - 0.333 + Correction

 

     Correction(s):                   Value

      Alkyl chains (8+ -CH2- groups) -1.374

 

  Estimated Log BCF = 1.492 (BCF = 31.07 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 | 2 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.1231

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

 Frag | 1 | Methyl [-CH3]                           | 0.2451 | 0.2451

 Frag | 18 | -CH2- [linear]                          | 0.0242 | 0.4354

 L Kow| * | Log Kow =  4.85 (KowWin estimate)       | 0.3073 | 1.4904

 MolWt| * | Molecular Weight Parameter               |        | -0.8810

 Const| * | Equation Constant                        |        | -1.5058

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

  RESULT  |       LOG Bio Half-Life (days)           |        | -0.9314

  RESULT  |           Bio Half-Life (days)           |        | 0.1171

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 5.918 /day (10 gram fish)

 kM (Rate Constant): 3.328 /day (100 gram fish)

 kM (Rate Constant): 1.871 /day (1 kg fish)

 kM (Rate Constant): 1.052 /day (10 kg fish)

 

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

  Estimated Log BCF (upper trophic) = 1.697 (BCF = 49.81 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 1.697 (BAF = 49.81 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 1.830 (BCF = 67.65 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 1.833 (BAF = 68.03 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 1.871 (BCF = 74.24 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 1.900 (BAF = 79.44 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = 3.781 (BCF = 6044 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 4.780 (BAF = 6.031e+004 L/kg wet-wt)

 

2. C18:N,N-bis(hydroxyethyl)octadecanamide

SMILES : O=C(N(CCO)CCO)CCCCCCCCCCCCCCCCC

MOL FOR: C22 H45 N1 O3

MOL WT : 371.61

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

Summary Results:

 Log BCF (regression-based estimate): 2.14 (BCF = 138 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.222 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 1.92 (BAF = 83.7 L/kg wet-wt)

 

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

BCF (Bioconcentration Factor):

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

Log Kow (estimated) : 5.83

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 5.83

 

Equation Used to Make BCF estimate:

  Log BCF = 0.6598 log Kow - 0.333 + Correction

 

     Correction(s):                   Value

      Alkyl chains (8+ -CH2- groups) -1.374

 

  Estimated Log BCF = 2.140 (BCF = 138.2 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 | 2 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.1231

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

 Frag | 1 | Methyl [-CH3]                           | 0.2451 | 0.2451

 Frag | 20 | -CH2- [linear]                          | 0.0242 | 0.4837

 L Kow| * | Log Kow =  5.83 (KowWin estimate)       | 0.3073 | 1.7923

 MolWt| * | Molecular Weight Parameter               |        | -0.9529

 Const| * | Equation Constant                        |        | -1.5058

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

  RESULT  |       LOG Bio Half-Life (days)           |        | -0.6531

  RESULT  |           Bio Half-Life (days)           |        | 0.2223

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 3.118 /day (10 gram fish)

 kM (Rate Constant): 1.753 /day (100 gram fish)

 kM (Rate Constant): 0.986 /day (1 kg fish)

 kM (Rate Constant): 0.5545 /day (10 kg fish)

 

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

  Estimated Log BCF (upper trophic) = 1.922 (BCF = 83.57 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 1.923 (BAF = 83.72 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 2.058 (BCF = 114.4 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 2.100 (BAF = 125.9 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 2.100 (BCF = 126 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 2.383 (BAF = 241.3 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = 4.296 (BCF = 1.977e+004 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 6.229 (BAF = 1.696e+006 L/kg wet-wt)

 

3. C18’:N,N-bis(hydroxyethyl) 9-octadecenamide

SMILES : O=C(N(CCO)CCO)CCCCCCCC=CCCCCCCCC

MOL FOR: C22 H43 N1 O3

MOL WT : 369.59

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

Summary Results:

 Log BCF (regression-based estimate): 2.00 (BCF = 99.7 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.272 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 2.03 (BAF = 107 L/kg wet-wt)

 

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

BCF (Bioconcentration Factor):

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

Log Kow (estimated) : 5.62

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 5.62

 

Equation Used to Make BCF estimate:

  Log BCF = 0.6598 log Kow - 0.333 + Correction

 

     Correction(s):                   Value

      Alkyl chains (8+ -CH2- groups) -1.374

 

  Estimated Log BCF = 1.999 (BCF = 99.66 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 | 2 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.1231

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

 Frag | 1 | Methyl [-CH3]                           | 0.2451 | 0.2451

 Frag | 18 | -CH2- [linear]                          | 0.0242 | 0.4354

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

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

 L Kow| * | Log Kow =  5.62 (KowWin estimate)       | 0.3073 | 1.7262

 MolWt| * | Molecular Weight Parameter               |        | -0.9478

 Const| * | Equation Constant                        |        | -1.5058

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

  RESULT  |       LOG Bio Half-Life (days)           |        | -0.5646

  RESULT  |           Bio Half-Life (days)           |        | 0.2725

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 2.544 /day (10 gram fish)

 kM (Rate Constant): 1.43 /day (100 gram fish)

 kM (Rate Constant): 0.8044 /day (1 kg fish)

 kM (Rate Constant): 0.4523 /day (10 kg fish)

 

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

  Estimated Log BCF (upper trophic) = 2.031 (BCF = 107.3 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 2.031 (BAF = 107.5 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 2.167 (BCF = 146.8 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 2.198 (BAF = 157.9 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 2.208 (BCF = 161.6 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 2.418 (BAF = 262.1 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = 4.238 (BCF = 1.728e+004 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 5.962 (BAF = 9.164e+005 L/kg wet-wt)

 

4. C18’’:N,N-bis(hydroxyethyl) 3,9-octadecenamide

SMILES : O=C(N(CCO)CCO)CC=CCCCCC=CCCCCCCCC

MOL FOR: C22 H41 N1 O3

MOL WT : 367.58

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

Summary Results:

 Log BCF (regression-based estimate): 1.86 (BCF = 71.9 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.334 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 2.13 (BAF = 135 L/kg wet-wt)

 

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

BCF (Bioconcentration Factor):

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

Log Kow (estimated) : 5.40

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 5.40

 

Equation Used to Make BCF estimate:

  Log BCF = 0.6598 log Kow - 0.333 + Correction

 

     Correction(s):                   Value

      Alkyl chains (8+ -CH2- groups) -1.374

 

  Estimated Log BCF = 1.857 (BCF = 71.89 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 | 2 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.1231

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

 Frag | 1 | Methyl [-CH3]                           | 0.2451 | 0.2451

 Frag | 16 | -CH2- [linear]                          | 0.0242 | 0.3870

 Frag | 4 | -C=CH [alkenyl hydrogen]                | 0.0988 | 0.3954

 Frag | 4 | -C=CH [alkenyl hydrogen]                | 0.0000 | 0.0000

 L Kow| * | Log Kow =  5.40 (KowWin estimate)       | 0.3073 | 1.6601

 MolWt| * | Molecular Weight Parameter               |        | -0.9426

 Const| * | Equation Constant                        |        | -1.5058

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

  RESULT  |       LOG Bio Half-Life (days)           |        | -0.4762

  RESULT  |           Bio Half-Life (days)           |        |  0.334

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 2.075 /day (10 gram fish)

 kM (Rate Constant): 1.167 /day (100 gram fish)

 kM (Rate Constant): 0.6562 /day (1 kg fish)

 kM (Rate Constant): 0.369 /day (10 kg fish)

 

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

  Estimated Log BCF (upper trophic) = 2.131 (BCF = 135.2 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 2.132 (BAF = 135.4 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 2.266 (BCF = 184.4 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 2.290 (BAF = 194.9 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 2.307 (BCF = 202.7 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 2.460 (BAF = 288.2 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = 4.146 (BCF = 1.401e+004 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 5.663 (BAF = 4.601e+005 L/kg wet-wt)

 

5. C18’’’:N,N-bis(hydroxyethyl) 3,9,11 -octadecenamide

SMILES : O=C(N(CCO)CCO)CC=CCCCCC=CC=CCCCCCC

MOL FOR: C22 H39 N1 O3

MOL WT : 365.56

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

Summary Results:

 Log BCF (regression-based estimate): 1.71 (BCF = 51.9 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.409 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 2.23 (BAF = 168 L/kg wet-wt)

 

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

BCF (Bioconcentration Factor):

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

Log Kow (estimated) : 5.19

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 5.19

 

Equation Used to Make BCF estimate:

  Log BCF = 0.6598 log Kow - 0.333 + Correction

 

     Correction(s):                   Value

      Alkyl chains (8+ -CH2- groups) -1.374

 

  Estimated Log BCF = 1.715 (BCF = 51.86 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 | 2 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.1231

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

 Frag | 1 | Methyl [-CH3]                           | 0.2451 | 0.2451

 Frag | 14 | -CH2- [linear]                          | 0.0242 | 0.3386

 Frag | 6 | -C=CH [alkenyl hydrogen]                | 0.0988 | 0.5931

 Frag | 6 | -C=CH [alkenyl hydrogen]                | 0.0000 | 0.0000

 L Kow| * | Log Kow =  5.19 (KowWin estimate)       | 0.3073 | 1.5941

 MolWt| * | Molecular Weight Parameter               |        | -0.9374

 Const| * | Equation Constant                        |        | -1.5058

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

  RESULT  |       LOG Bio Half-Life (days)           |        | -0.3878

  RESULT  |           Bio Half-Life (days)           |        | 0.4094

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 1.693 /day (10 gram fish)

 kM (Rate Constant): 0.952 /day (100 gram fish)

 kM (Rate Constant): 0.5354 /day (1 kg fish)

 kM (Rate Constant): 0.3011 /day (10 kg fish)

 

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

  Estimated Log BCF (upper trophic) = 2.225 (BCF = 167.7 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 2.225 (BAF = 168 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 2.357 (BCF = 227.7 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 2.375 (BAF = 237.3 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 2.397 (BCF = 249.5 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 2.506 (BAF = 320.7 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = 4.024 (BCF = 1.058e+004 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 5.335 (BAF = 2.164e+005 L/kg wet-wt)

 

6. C20:N,N-bis(hydroxyethyl)eicosanamide

SMILES : O=C(N(CCO)CCO)CCCCCCCCCCCCCCCCCCC

MOL FOR: C24 H49 N1 O3

MOL WT : 399.66

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

Summary Results:

 Log BCF (regression-based estimate): 2.79 (BCF = 614 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.422 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 1.90 (BAF = 79.8 L/kg wet-wt)

 

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

BCF (Bioconcentration Factor):

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

Log Kow (estimated) : 6.81

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 6.81

 

Equation Used to Make BCF estimate:

  Log BCF = 0.6598 log Kow - 0.333 + Correction

 

     Correction(s):                   Value

      Alkyl chains (8+ -CH2- groups) -1.374

 

  Estimated Log BCF = 2.788 (BCF = 614.4 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 | 2 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.1231

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

 Frag | 1 | Methyl [-CH3]                           | 0.2451 | 0.2451

 Frag | 22 | -CH2- [linear]                          | 0.0242 | 0.5321

 L Kow| * | Log Kow =  6.81 (KowWin estimate)       | 0.3073 | 2.0942

 MolWt| * | Molecular Weight Parameter               |        | -1.0249

 Const| * | Equation Constant                        |        | -1.5058

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

  RESULT  |       LOG Bio Half-Life (days)           |        | -0.3747

  RESULT  |           Bio Half-Life (days)           |        | 0.4219

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 1.643 /day (10 gram fish)

 kM (Rate Constant): 0.9238 /day (100 gram fish)

 kM (Rate Constant): 0.5195 /day (1 kg fish)

 kM (Rate Constant): 0.2921 /day (10 kg fish)

 

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

  Estimated Log BCF (upper trophic) = 1.879 (BCF = 75.74 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 1.902 (BAF = 79.84 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 2.016 (BCF = 103.8 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 2.429 (BAF = 268.4 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 2.058 (BCF = 114.4 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 3.121 (BAF = 1320 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = 4.162 (BCF = 1.452e+004 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 7.015 (BAF = 1.035e+007 L/kg wet-wt)

 

7. C22:N,N-bis(hydroxyethyl)docosanamide

SMILES : O=C(N(CCO)CCO)CCCCCCCCCCCCCCCCCCCCC

MOL FOR: C26 H53 N1 O3

MOL WT : 427.72

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

Summary Results:

 Log BCF (regression-based estimate): 3.14 (BCF = 1.37e+003 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.801 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 1.65 (BAF = 44.5 L/kg wet-wt)

 

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

BCF (Bioconcentration Factor):

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

Log Kow (estimated) : 7.80

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 7.80

 

Equation Used to Make BCF estimate:

  Log BCF = -0.49 log Kow + 7.554 + Correction

 

     Correction(s):                   Value

      Alkyl chains (8+ -CH2- groups) -0.596

 

  Estimated Log BCF = 3.137 (BCF = 1372 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 | 2 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.1231

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

 Frag | 1 | Methyl [-CH3]                           | 0.2451 | 0.2451

 Frag | 24 | -CH2- [linear]                          | 0.0242 | 0.5805

 L Kow| * | Log Kow =  7.80 (KowWin estimate)       | 0.3073 | 2.3960

 MolWt| * | Molecular Weight Parameter               |        | -1.0968

 Const| * | Equation Constant                        |        | -1.5058

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

  RESULT  |       LOG Bio Half-Life (days)           |        | -0.0964

  RESULT  |           Bio Half-Life (days)           |        | 0.8009

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 0.8655 /day (10 gram fish)

 kM (Rate Constant): 0.4867 /day (100 gram fish)

 kM (Rate Constant): 0.2737 /day (1 kg fish)

 kM (Rate Constant): 0.1539 /day (10 kg fish)

 

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

  Estimated Log BCF (upper trophic) = 1.389 (BCF = 24.5 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 1.648 (BAF = 44.47 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 1.524 (BCF = 33.4 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 2.662 (BAF = 459.5 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 1.565 (BCF = 36.74 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 3.363 (BAF = 2306 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = 3.650 (BCF = 4469 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 7.142 (BAF = 1.385e+007 L/kg wet-wt)

Validity criteria fulfilled:
not applicable
Conclusions:
The estimated BCF was determined to be 112.53 L/kg wet weight (log BCF = 1.93).
Executive summary:

The bioaccumulation potential of the test substance was estimated using the BCFBAF v 3.01 model of EPIWEB v 4.1. BCF values were calculated for the individual components using the following equation: Log BCF = 0.6598 log Kow - 0.333 + Correction. The final BCF was calculated on a weighted-average basis using the mole fractions of all individual components. The estimated BCF was determined to be 112.53 L/kg wet weight (log BCF = 1.93) (US EPA, 2012).

Description of key information

Key value for chemical safety assessment

BCF (aquatic species):
112.53 L/kg ww

Additional information

The bioaccumulation potential of the test substance was estimated using the BCFBAF v 3.01 model of EPIWEB v 4.1. BCF values were calculated for the individual components using the following equation: Log BCF = 0.6598 log Kow - 0.333 + Correction. The final BCF was calculated on a weighted-average basis using the mole fractions of all individual components. The estimated BCF was determined to be 112.53 L/kg wet weight (log BCF = 1.93) (US EPA, 2012).