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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:
QSAR prediction from a well-known and acknowledged tool. See below under ''attached background material section' for methodology and QPRF.
Qualifier:
according to guideline
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) value was calculated for the test subsatnce using BCFBAF v3.02 program of EPI Suite v 4.11. Since the test substance is an UVCB, the BCF values were estimated for individual constituents using SMILES codes as the input parameter.
Key result
Type:
BCF
Value:
127.4 L/kg
Basis:
whole body w.w.
Calculation basis:
other: BCF regression based methodology
Remarks on result:
other: Low bioaccumulation potential (Log BCF= 2.11)
Key result
Type:
BCF
Value:
60.31 L/kg
Basis:
whole body w.w.
Calculation basis:
other: Arnot-Gobas BCF-BAF method
Remarks on result:
other: Low bioaccumulation potential (Log BCF= 1.78)

Predicted value:

The estimated BCF values for the different constituents using the regression-based equation and Arnot-Gobas methods were as follows:

Table 1: BCF predictions: Regression-based method

Constituents/Carbon chain length*

Mean/adjusted conc

Mole fraction Xi = (mi/Mi)/∑ (mi/Mi)

BCF

BCF * xi

Domain evaluation

C6

3.75

0.050896

3.162

0.160933152

MW(ID), Log KOW (ID), instances of correction factor (NA)

C8

3.75

0.043804287

6.094

0.266943323

MW(ID), Log KOW (ID), instances of correction factor (NA)

C10

5.5

0.056386712

27.1

1.528079889

MW(ID), Log KOW (ID), instances of correction factor (NA)

C12

50

0.456749849

120.5

55.03835682

MW(ID), Log KOW (ID), instances of correction factor (NA)

C14

17.5

0.144154521

22.63

3.262216814

MW(ID), Log KOW (ID), instances of correction factor (ID)

C16

10

0.075001784

100.7

7.552679614

MW(ID), Log KOW (ID), instances of correction factor (ID)

C18

8

0.055074206

447.6

24.65121474

MW(ID), Log KOW (ID), instances of correction factor (ID)

C18'

12

0.083100306

322.9

26.83308897

MW(ID), Log KOW (ID), instances of correction factor (ID)

C18''

5

0.034832335

232.9

8.112450777

MW(ID), Log KOW (ID), instances of correction factor (ID)

 

 

 

BCF=

127.4060

 

 

 

 

Log BCF

2.11

 

*Glycerol or MIPA residues have not been considered for the QSAR prediction

Table 2: BCF predictions: Arnot-Gobas BAF-BCF Method

Constituents/Carbon chain length*

Mean/adjusted conc

Mole fraction Xi = (mi/Mi)/∑ (mi/Mi)

BCF

BCF * xi

Domain evaluation

C6

3.75

0.050896

1.054

0.053644384

ID - Log Kow, ID - structural domain (non-ionic and not a pigment, dye, or perfluorinated substance).

C8

3.75

0.043804287

2.771

0.121381679

ID - Log Kow, ID - structural domain (non-ionic and not a pigment, dye, or perfluorinated substance).

C10

5.5

0.056386712

11.74

0.661979996

ID - Log Kow, ID - structural domain (non-ionic and not a pigment, dye, or perfluorinated substance).

C12

50

0.456749849

30.01

13.70706297

ID - Log Kow, ID - structural domain (non-ionic and not a pigment, dye, or perfluorinated substance).

C14

17.5

0.144154521

59.52

8.580077099

ID - Log Kow, ID - structural domain (non-ionic and not a pigment, dye, or perfluorinated substance).

C16

10

0.075001784

105

7.875187284

ID - Log Kow, ID - structural domain (non-ionic and not a pigment, dye, or perfluorinated substance).

C18

8

0.055074206

116.3

6.405130192

ID - Log Kow, ID - structural domain (non-ionic and not a pigment, dye, or perfluorinated substance).

C18'

12

0.083100306

173.3

14.40128312

ID - Log Kow, ID - structural domain (non-ionic and not a pigment, dye, or perfluorinated substance).

C18''

5

0.034832335

244.4

8.513022628

ID - Log Kow, ID - structural domain (non-ionic and not a pigment, dye, or perfluorinated substance).

 

 

 

BCF=

60.3188

 

 

 

 

Log BCF

1.78

 

*Glycerol or MIPA residues have not been considered for the QSAR prediction

BCF prediction results

SMILES : O=C(NCC(O)C)CCCCC

CHEM  : C6

MOL FOR: C9 H19 N1 O2

MOL WT : 173.26

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

Summary Results:

 Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.0108 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 0.02 (BAF = 1.05 L/kg wet-wt)

 

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

BCF (Bioconcentration Factor):

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

Log Kow (estimated) : 0.71

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 0.71

 

Equation Used to Make BCF estimate:

  Log BCF = 0.50

 

     Correction(s):                   Value

      Correction Factors Not Used for Log Kow < 1

 

  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 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.0616

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

 Frag | 2 | Methyl [-CH3]                           | 0.2451 | 0.4902

 Frag | 5 | -CH2- [linear]                          | 0.0242 | 0.1209

 Frag | 1 | -CH-  [linear]                          | -0.1912 | -0.1912

 L Kow| * | Log Kow =  0.71 (KowWin estimate)       | 0.3073 | 0.2189

 MolWt| * | Molecular Weight Parameter               |        | -0.4443

 Const| * | Equation Constant                        |        | -1.5371

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

  RESULT  |       LOG Bio Half-Life (days)           |        | -1.9652

  RESULT  |           Bio Half-Life (days)           |        | 0.01083

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 63.98 /day (10 gram fish)

 kM (Rate Constant): 35.98 /day (100 gram fish)

 kM (Rate Constant): 20.23 /day (1 kg fish)

 kM (Rate Constant): 11.38 /day (10 kg fish)

 

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

  Estimated Log BCF (upper trophic) = 0.023 (BCF = 1.054 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 0.023 (BAF = 1.054 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 0.040 (BCF = 1.097 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 0.040 (BAF = 1.097 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 0.042 (BCF = 1.103 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 0.042 (BAF = 1.103 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = 0.160 (BCF = 1.444 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 0.162 (BAF = 1.452 L/kg wet-wt)

 

 

 

SMILES : O=C(NCC(O)C)CCCCCCC

CHEM  : C8

MOL FOR: C11 H23 N1 O2

MOL WT : 201.31

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

Summary Results:

 Log BCF (regression-based estimate): 0.78 (BCF = 6.09 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.0206 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 0.44 (BAF = 2.77 L/kg wet-wt)

 

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

BCF (Bioconcentration Factor):

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

Log Kow (estimated) : 1.69

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 1.69

 

Equation Used to Make BCF estimate:

  Log BCF = 0.6598 log Kow - 0.333 + Correction

 

     Correction(s):                   Value

      No Applicable Correction Factors

 

  Estimated Log BCF = 0.785 (BCF = 6.094 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 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.0616

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

 Frag | 2 | Methyl [-CH3]                           | 0.2451 | 0.4902

 Frag | 7 | -CH2- [linear]                          | 0.0242 | 0.1693

 Frag | 1 | -CH-  [linear]                          | -0.1912 | -0.1912

 L Kow| * | Log Kow =  1.69 (KowWin estimate)       | 0.3073 | 0.5207

 MolWt| * | Molecular Weight Parameter               |        | -0.5162

 Const| * | Equation Constant                        |        | -1.5371

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

  RESULT  |       LOG Bio Half-Life (days)           |        | -1.6869

  RESULT  |           Bio Half-Life (days)           |        | 0.02056

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 33.71 /day (10 gram fish)

 kM (Rate Constant): 18.96 /day (100 gram fish)

 kM (Rate Constant): 10.66 /day (1 kg fish)

 kM (Rate Constant): 5.994 /day (10 kg fish)

 

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

  Estimated Log BCF (upper trophic) = 0.443 (BCF = 2.771 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 0.443 (BAF = 2.771 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 0.442 (BCF = 2.766 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 0.442 (BAF = 2.766 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 0.433 (BCF = 2.711 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 0.433 (BAF = 2.711 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = 0.791 (BCF = 6.183 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 0.798 (BAF = 6.284 L/kg wet-wt)

 

 

 

SMILES : O=C(NCC(O)C)CCCCCCCCC

CHEM  : C10

MOL FOR: C13 H27 N1 O2

MOL WT : 229.37

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

Summary Results:

 Log BCF (regression-based estimate): 1.43 (BCF = 27.1 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.039 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 1.07 (BAF = 11.7 L/kg wet-wt)

 

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

BCF (Bioconcentration Factor):

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

Log Kow (estimated) : 2.68

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 2.68

 

Equation Used to Make BCF estimate:

  Log BCF = 0.6598 log Kow - 0.333 + Correction

 

     Correction(s):                   Value

      No Applicable Correction Factors

 

  Estimated Log BCF = 1.433 (BCF = 27.1 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 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.0616

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

 Frag | 2 | Methyl [-CH3]                           | 0.2451 | 0.4902

 Frag | 9 | -CH2- [linear]                          | 0.0242 | 0.2177

 Frag | 1 | -CH-  [linear]                          | -0.1912 | -0.1912

 L Kow| * | Log Kow =  2.68 (KowWin estimate)       | 0.3073 | 0.8226

 MolWt| * | Molecular Weight Parameter               |        | -0.5882

 Const| * | Equation Constant                        |        | -1.5371

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

  RESULT  |       LOG Bio Half-Life (days)           |        | -1.4086

  RESULT  |           Bio Half-Life (days)           |        | 0.03903

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 17.76 /day (10 gram fish)

 kM (Rate Constant): 9.987 /day (100 gram fish)

 kM (Rate Constant): 5.616 /day (1 kg fish)

 kM (Rate Constant): 3.158 /day (10 kg fish)

 

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

  Estimated Log BCF (upper trophic) = 1.070 (BCF = 11.74 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 1.070 (BAF = 11.74 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 1.111 (BCF = 12.9 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 1.111 (BAF = 12.9 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 1.113 (BCF = 12.98 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 1.113 (BAF = 12.98 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = 1.713 (BCF = 51.59 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 1.743 (BAF = 55.3 L/kg wet-wt)

 

 

 

SMILES : O=C(NCC(O)C)CCCCCCCCCCC

CHEM  : C12

MOL FOR: C15 H31 N1 O2

MOL WT : 257.42

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

Summary Results:

 Log BCF (regression-based estimate): 2.08 (BCF = 121 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.0741 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 1.48 (BAF = 30 L/kg wet-wt)

 

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

BCF (Bioconcentration Factor):

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

Log Kow (estimated) : 3.66

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 3.66

 

Equation Used to Make BCF estimate:

  Log BCF = 0.6598 log Kow - 0.333 + Correction

 

     Correction(s):                   Value

      No Applicable Correction Factors

 

  Estimated Log BCF = 2.081 (BCF = 120.5 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 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.0616

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

 Frag | 2 | Methyl [-CH3]                           | 0.2451 | 0.4902

 Frag | 11 | -CH2- [linear]                          | 0.0242 | 0.2661

 Frag | 1 | -CH-  [linear]                          | -0.1912 | -0.1912

 L Kow| * | Log Kow =  3.66 (KowWin estimate)       | 0.3073 | 1.1245

 MolWt| * | Molecular Weight Parameter               |        | -0.6601

 Const| * | Equation Constant                        |        | -1.5371

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

  RESULT  |       LOG Bio Half-Life (days)           |        | -1.1303

  RESULT  |           Bio Half-Life (days)           |        | 0.07408

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 9.357 /day (10 gram fish)

 kM (Rate Constant): 5.262 /day (100 gram fish)

 kM (Rate Constant): 2.959 /day (1 kg fish)

 kM (Rate Constant): 1.664 /day (10 kg fish)

 

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

  Estimated Log BCF (upper trophic) = 1.477 (BCF = 30.01 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 1.477 (BAF = 30.01 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 1.584 (BCF = 38.38 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 1.584 (BAF = 38.38 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 1.612 (BCF = 40.96 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 1.614 (BAF = 41.11 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = 2.682 (BCF = 480.7 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 2.883 (BAF = 764.6 L/kg wet-wt)

 

 

 

SMILES : O=C(NCC(O)C)CCCCCCCCCCCCC

CHEM  : C14

MOL FOR: C17 H35 N1 O2

MOL WT : 285.47

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

Summary Results:

 Log BCF (regression-based estimate): 1.35 (BCF = 22.6 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.141 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 1.77 (BAF = 59.5 L/kg wet-wt)

 

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

BCF (Bioconcentration Factor):

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

Log Kow (estimated) : 4.64

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 4.64

 

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 = 1.355 (BCF = 22.63 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 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.0616

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

 Frag | 2 | Methyl [-CH3]                           | 0.2451 | 0.4902

 Frag | 13 | -CH2- [linear]                          | 0.0242 | 0.3144

 Frag | 1 | -CH-  [linear]                          | -0.1912 | -0.1912

 L Kow| * | Log Kow =  4.64 (KowWin estimate)       | 0.3073 | 1.4263

 MolWt| * | Molecular Weight Parameter               |        | -0.7321

 Const| * | Equation Constant                        |        | -1.5371

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

  RESULT  |       LOG Bio Half-Life (days)           |        | -0.8520

  RESULT  |           Bio Half-Life (days)           |        | 0.1406

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 4.93 /day (10 gram fish)

 kM (Rate Constant): 2.772 /day (100 gram fish)

 kM (Rate Constant): 1.559 /day (1 kg fish)

 kM (Rate Constant): 0.8767 /day (10 kg fish)

 

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

  Estimated Log BCF (upper trophic) = 1.775 (BCF = 59.52 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 1.775 (BAF = 59.52 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 1.905 (BCF = 80.35 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 1.907 (BAF = 80.69 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 1.944 (BCF = 87.9 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 1.964 (BAF = 92.09 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = 3.608 (BCF = 4053 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 4.425 (BAF = 2.66e+004 L/kg wet-wt)

 

 

 

SMILES : O=C(NCC(O)C)CCCCCCCCCCCCCCC

CHEM  : C16

MOL FOR: C19 H39 N1 O2

MOL WT : 313.53

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

Summary Results:

 Log BCF (regression-based estimate): 2.00 (BCF = 101 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.267 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 2.02 (BAF = 105 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 = 2.003 (BCF = 100.7 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 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.0616

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

 Frag | 2 | Methyl [-CH3]                           | 0.2451 | 0.4902

 Frag | 15 | -CH2- [linear]                          | 0.0242 | 0.3628

 Frag | 1 | -CH-  [linear]                          | -0.1912 | -0.1912

 L Kow| * | Log Kow =  5.62 (KowWin estimate)       | 0.3073 | 1.7282

 MolWt| * | Molecular Weight Parameter               |        | -0.8040

 Const| * | Equation Constant                        |        | -1.5371

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

  RESULT  |       LOG Bio Half-Life (days)           |        | -0.5737

  RESULT  |           Bio Half-Life (days)           |        | 0.2669

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 2.597 /day (10 gram fish)

 kM (Rate Constant): 1.461 /day (100 gram fish)

 kM (Rate Constant): 0.8213 /day (1 kg fish)

 kM (Rate Constant): 0.4619 /day (10 kg fish)

 

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

  Estimated Log BCF (upper trophic) = 2.021 (BCF = 105 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 2.022 (BAF = 105.2 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 2.157 (BCF = 143.7 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 2.189 (BAF = 154.4 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 2.199 (BCF = 158.1 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 2.410 (BAF = 256.9 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = 4.240 (BCF = 1.737e+004 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 5.971 (BAF = 9.347e+005 L/kg wet-wt)

 

 

 

SMILES : O=C(NCC(O)C)CCCCCCCCCCCCCCCCC

CHEM  : C18

MOL FOR: C21 H43 N1 O2

MOL WT : 341.58

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

Summary Results:

 Log BCF (regression-based estimate): 2.65 (BCF = 448 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.507 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 2.09 (BAF = 122 L/kg wet-wt)

 

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

BCF (Bioconcentration Factor):

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

Log Kow (estimated) : 6.61

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 6.61

 

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 = 2.651 (BCF = 447.6 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 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.0616

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

 Frag | 2 | Methyl [-CH3]                           | 0.2451 | 0.4902

 Frag | 17 | -CH2- [linear]                          | 0.0242 | 0.4112

 Frag | 1 | -CH-  [linear]                          | -0.1912 | -0.1912

 L Kow| * | Log Kow =  6.61 (KowWin estimate)       | 0.3073 | 2.0301

 MolWt| * | Molecular Weight Parameter               |        | -0.8759

 Const| * | Equation Constant                        |        | -1.5371

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

  RESULT  |       LOG Bio Half-Life (days)           |        | -0.2954

  RESULT  |           Bio Half-Life (days)           |        | 0.5065

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 1.368 /day (10 gram fish)

 kM (Rate Constant): 0.7695 /day (100 gram fish)

 kM (Rate Constant): 0.4327 /day (1 kg fish)

 kM (Rate Constant): 0.2433 /day (10 kg fish)

 

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

  Estimated Log BCF (upper trophic) = 2.066 (BCF = 116.3 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 2.087 (BAF = 122.2 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 2.203 (BCF = 159.5 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 2.554 (BAF = 358.3 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 2.245 (BCF = 175.8 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 3.178 (BAF = 1505 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = 4.240 (BCF = 1.74e+004 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 6.909 (BAF = 8.11e+006 L/kg wet-wt)

 

SMILES : CCCCCCCCC=CCCCCCCCC(=O)NCC(O)C

CHEM  : C18'

MOL FOR: C21 H41 N1 O2

MOL WT : 339.57

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

Summary Results:

 Log BCF (regression-based estimate): 2.51 (BCF = 323 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.621 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 2.26 (BAF = 182 L/kg wet-wt)

 

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

BCF (Bioconcentration Factor):

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

Log Kow (estimated) : 6.39

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 6.39

 

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 = 2.509 (BCF = 322.9 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 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.0616

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

 Frag | 2 | Methyl [-CH3]                           | 0.2451 | 0.4902

 Frag | 15 | -CH2- [linear]                          | 0.0242 | 0.3628

 Frag | 1 | -CH-  [linear]                          | -0.1912 | -0.1912

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

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

 L Kow| * | Log Kow =  6.39 (KowWin estimate)       | 0.3073 | 1.9640

 MolWt| * | Molecular Weight Parameter               |        | -0.8708

 Const| * | Equation Constant                        |        | -1.5371

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

  RESULT  |       LOG Bio Half-Life (days)           |        | -0.2070

  RESULT  |           Bio Half-Life (days)           |        | 0.6209

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 1.116 /day (10 gram fish)

 kM (Rate Constant): 0.6278 /day (100 gram fish)

 kM (Rate Constant): 0.353 /day (1 kg fish)

 kM (Rate Constant): 0.1985 /day (10 kg fish)

 

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

  Estimated Log BCF (upper trophic) = 2.239 (BCF = 173.3 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 2.259 (BAF = 181.7 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 2.376 (BCF = 237.8 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 2.670 (BAF = 467.3 L/kg wet-wt)

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

  Estimated Log BAF (lower trophic) = 3.217 (BAF = 1649 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = 4.296 (BCF = 1.975e+004 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 6.765 (BAF = 5.827e+006 L/kg wet-wt)

 

 

 

SMILES : CCCCCC=CCC=CCCCCCCCC(=O)NCC(O)C

CHEM  : C18''

MOL FOR: C21 H39 N1 O2

MOL WT : 337.55

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

Summary Results:

 Log BCF (regression-based estimate): 2.37 (BCF = 233 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.761 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 2.41 (BAF = 255 L/kg wet-wt)

 

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

BCF (Bioconcentration Factor):

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

Log Kow (estimated) : 6.18

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 6.18

 

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 = 2.367 (BCF = 232.9 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 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.0616

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

 Frag | 2 | Methyl [-CH3]                           | 0.2451 | 0.4902

 Frag | 13 | -CH2- [linear]                          | 0.0242 | 0.3144

 Frag | 1 | -CH-  [linear]                          | -0.1912 | -0.1912

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

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

 L Kow| * | Log Kow =  6.18 (KowWin estimate)       | 0.3073 | 1.8979

 MolWt| * | Molecular Weight Parameter               |        | -0.8656

 Const| * | Equation Constant                        |        | -1.5371

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

  RESULT  |       LOG Bio Half-Life (days)           |        | -0.1186

  RESULT  |           Bio Half-Life (days)           |        | 0.7611

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 0.9108 /day (10 gram fish)

 kM (Rate Constant): 0.5122 /day (100 gram fish)

 kM (Rate Constant): 0.288 /day (1 kg fish)

 kM (Rate Constant): 0.162 /day (10 kg fish)

 

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

  Estimated Log BCF (upper trophic) = 2.388 (BCF = 244.4 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 2.407 (BAF = 255.5 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 2.526 (BCF = 335.4 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 2.765 (BAF = 582.3 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 2.567 (BCF = 369.4 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 3.235 (BAF = 1718 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = 4.321 (BCF = 2.094e+004 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 6.587 (BAF = 3.861e+006 L/kg wet-wt)

 

 

 

Validity criteria fulfilled:
not applicable
Conclusions:
The weighted average BCF value was calculated as 127.40 L/kg w/w (log BCF= 2.11) and 60.31 L/kg w/w (log BCF= 1.78), using the regression-based and Arnot-Gobas-based methods, respectively.
Executive summary:

 The bioaccumulation factor of the test substance, C8-18 and C18-unsatd. MIPA, was estimated using both the regression-based and the Arnot-Gobas BCF-BAF sub models of the BCFBAF v.3.02 program (EPI Suite v4.11). Using the regression-based equation for non-ionic compounds, the predicted BCF values for the constituents were estimated to be in the range of 3.16 to 447.6 L/kg ww. Similarly, using the Arnot-Gobas BAF-BCF sub-model, which applies mitigating factors (e.g. growth dilution and metabolic biotransformations), the predicted upper trophic BCF value for the constituents was predicted to range from 1.054 to 244.4 L/kg ww (US EPA, 2019). As all constituents were within the descriptor domain criteria, the predictions are considered to be accurate with low uncertainty. Further, given that the constituents are structurally very similar and vary only in the carbon chain length, a weighted average value, which considers the percentage of the constituent in the substance, has been considered to dampen the errors in predictions (if any).Therefore, the weighted average BCF value was calculated as 127.40 L/kg w/w (log BCF= 2.11) and 60.31 L/kg w/w (log BCF= 1.78), using the regression-based and Arnot-Gobas-based methods, respectively. All the constituents were within the specified descriptor and structural domain criteria. Therefore, the BCF prediction for the test substance using BCFBAF model of EPI Suite TM can be considered to be reliable with high to moderate confidence. Overall considering either the individual BCF predictions for the constituents or the weighted average values, the test substance is expected to have a low bioaccumulation potential. 

Description of key information

Key value for chemical safety assessment

BCF (aquatic species):
60 L/kg ww

Additional information

The bioaccumulation factor of the test substance, C8-18 and C18-unsatd. MIPA, was estimated using both the regression-based and the Arnot-Gobas BCF-BAF sub models of the BCFBAF v.3.02 program (EPI Suite v4.11). Using the regression-based equation for non-ionic compounds, the predicted BCF values for the constituents were estimated to be in the range of 3.16 to 447.6 L/kg ww. Similarly, using the Arnot-Gobas BAF-BCF sub-model, which applies mitigating factors (e.g. growth dilution and metabolic biotransformations), the predicted upper trophic BCF value for the constituents was predicted to range from 1.054 to 244.4 L/kg ww (US EPA, 2019). As all constituents were within the descriptor domain criteria, the predictions are considered to be accurate with low uncertainty. Further, given that the constituents are structurally very similar and vary only in the carbon chain length, a weighted average value, which considers the percentage of the constituent in the substance, has been considered to dampen the errors in predictions (if any). Therefore, the weighted average BCF value was calculated as 127.40 L/kg w/w (log BCF= 2.11) and 60.31 L/kg w/w (log BCF= 1.78), using the regression-based and Arnot-Gobas-based methods, respectively. All the constituents were within the specified descriptor and structural domain criteria. Therefore, the BCF prediction for the test substance using BCFBAF model of EPI Suite TM can be considered to be reliable with high to moderate confidence. Overall considering either the individual BCF predictions for the constituents or the weighted average values, the test substance is expected to have a low bioaccumulation potential.