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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 substance 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:
63.99 L/kg
Basis:
whole body w.w.
Calculation basis:
other: BCF regression-based methodology
Remarks on result:
other: low bioaccumulation potential
Remarks:
(Log BCF = 1.81)
Key result
Type:
BCF
Value:
28.15 L/kg
Basis:
whole body w.w.
Calculation basis:
other: Arnot-Gobas BCF-BAF method
Remarks on result:
other: low bioaccumulation potential
Remarks:
(Log BCF= 1.45)

Predicted value (model result):

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

C8

6

5.72E-02

3.16

0.22

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

C10

6

0.05098369

8.37

0.5

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

C12

53.5

0.410227448

37.2

18.4

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

C14

19

0.13273562

165.4

26.5

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

C16

9

0.0577412

31.07

2.2

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

C18

8

0.047449959

138.2

7.92

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

C18'

10

0.059636622

99.66

7.18

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

C18''

2

0.011992545

71.89

1.04

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

 

 

 

BCF=

63.99

 

 

 

 

Log BCF

1.81

 

*Glycerol or DEA 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

C8

6

5.72E-02

1.12

0.08

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

C10

6

0.05098369

3.25

0.20

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

C12

53.5

0.410227448

11.59

5.74

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

C14

19

0.13273562

26.06

4.18

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

C16

9

0.0577412

49.81

3.47

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

C18

8

0.047449959

83.57

4.79

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

C18'

10

0.059636622

107.3

7.73

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

C18''

2

0.011992545

135.2

1.96

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

 

 

 

BCF=

28.15

 

 

 

 

Log BCF

1.45

 

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

BCF estimation result:

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

CHEM  : C8

MOL FOR: C12 H25 N1 O3

MOL WT : 231.34

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

Summary Results:

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

 Biotransformation Half-Life (days) : 0.00902 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 0.05 (BAF = 1.12 L/kg wet-wt)

 

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

BCF (Bioconcentration Factor):

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

Log Kow (estimated) : 0.92

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 0.92

 

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 | 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 | 10 | -CH2- [linear]                          | 0.0242 | 0.2419

 L Kow| * | Log Kow =  0.92 (KowWin estimate)       | 0.3073 | 0.2829

 MolWt| * | Molecular Weight Parameter               |        | -0.5932

 Const| * | Equation Constant                        |        | -1.5371

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

  RESULT  |       LOG Bio Half-Life (days)           |        | -2.0446

  RESULT  |           Bio Half-Life (days)           |        |0.009024

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 76.81 /day (10 gram fish)

 kM (Rate Constant): 43.19 /day (100 gram fish)

 kM (Rate Constant): 24.29 /day (1 kg fish)

 kM (Rate Constant): 13.66 /day (10 kg fish)

 

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

  Estimated Log BCF (upper trophic) = 0.048 (BCF = 1.116 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 0.048 (BAF = 1.116 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 0.068 (BCF = 1.169 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 0.068 (BAF = 1.169 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 0.071 (BCF = 1.177 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 0.071 (BAF = 1.177 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = 0.251 (BCF = 1.784 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 0.254 (BAF = 1.796 L/kg wet-wt)

 

 

 

SMILES : CCCCCCCCCC(=O)N(CCO)CCO

CHEM  : C10

MOL FOR: C14 H29 N1 O3

MOL WT : 259.39

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

Summary Results:

 Log BCF (regression-based estimate): 0.92 (BCF = 8.37 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.0171 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 0.51 (BAF = 3.25 L/kg wet-wt)

 

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

BCF (Bioconcentration Factor):

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

Log Kow (estimated) : 1.90

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 1.90

 

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 = 0.922 (BCF = 8.365 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 | 12 | -CH2- [linear]                          | 0.0242 | 0.2902

 L Kow| * | Log Kow =  1.90 (KowWin estimate)       | 0.3073 | 0.5848

 MolWt| * | Molecular Weight Parameter               |        | -0.6652

 Const| * | Equation Constant                        |        | -1.5371

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

  RESULT  |       LOG Bio Half-Life (days)           |        | -1.7663

  RESULT  |           Bio Half-Life (days)           |        | 0.01713

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 40.47 /day (10 gram fish)

 kM (Rate Constant): 22.76 /day (100 gram fish)

 kM (Rate Constant): 12.8 /day (1 kg fish)

 kM (Rate Constant): 7.196 /day (10 kg fish)

 

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

  Estimated Log BCF (upper trophic) = 0.512 (BCF = 3.252 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 0.512 (BAF = 3.252 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 0.531 (BCF = 3.394 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 0.531 (BAF = 3.394 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 0.527 (BCF = 3.368 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 0.527 (BAF = 3.368 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = 0.975 (BCF = 9.442 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 0.984 (BAF = 9.638 L/kg wet-wt)

 

 

 

SMILES : CCCCCCCCCCCC(=O)N(CCO)CCO

CHEM  : C12

MOL FOR: C16 H33 N1 O3

MOL WT : 287.45

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

Summary Results:

 Log BCF (regression-based estimate): 1.57 (BCF = 37.2 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.0325 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 1.06 (BAF = 11.6 L/kg wet-wt)

 

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

BCF (Bioconcentration Factor):

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

Log Kow (estimated) : 2.89

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 2.89

 

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 = 1.571 (BCF = 37.2 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 | 14 | -CH2- [linear]                          | 0.0242 | 0.3386

 L Kow| * | Log Kow =  2.89 (KowWin estimate)       | 0.3073 | 0.8867

 MolWt| * | Molecular Weight Parameter               |        | -0.7371

 Const| * | Equation Constant                        |        | -1.5371

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

  RESULT  |       LOG Bio Half-Life (days)           |        | -1.4880

  RESULT  |           Bio Half-Life (days)           |        | 0.03251

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 21.32 /day (10 gram fish)

 kM (Rate Constant): 11.99 /day (100 gram fish)

 kM (Rate Constant): 6.742 /day (1 kg fish)

 kM (Rate Constant): 3.791 /day (10 kg fish)

 

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

  Estimated Log BCF (upper trophic) = 1.064 (BCF = 11.59 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 1.064 (BAF = 11.59 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 1.137 (BCF = 13.72 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 1.137 (BAF = 13.72 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 1.152 (BCF = 14.2 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 1.152 (BAF = 14.2 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = 1.918 (BCF = 82.75 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 1.963 (BAF = 91.77 L/kg wet-wt)

 

 

 

SMILES : CCCCCCCCCCCCCC(=O)N(CCO)CCO

CHEM  : C14

MOL FOR: C18 H37 N1 O3

MOL WT : 315.50

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

Summary Results:

 Log BCF (regression-based estimate): 2.22 (BCF = 165 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.0617 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 1.42 (BAF = 26.1 L/kg wet-wt)

 

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

BCF (Bioconcentration Factor):

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

Log Kow (estimated) : 3.87

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 3.87

 

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 = 2.219 (BCF = 165.4 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 | 16 | -CH2- [linear]                          | 0.0242 | 0.3870

 L Kow| * | Log Kow =  3.87 (KowWin estimate)       | 0.3073 | 1.1886

 MolWt| * | Molecular Weight Parameter               |        | -0.8090

 Const| * | Equation Constant                        |        | -1.5371

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

  RESULT  |       LOG Bio Half-Life (days)           |        | -1.2097

  RESULT  |           Bio Half-Life (days)           |        | 0.06171

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 11.23 /day (10 gram fish)

 kM (Rate Constant): 6.317 /day (100 gram fish)

 kM (Rate Constant): 3.552 /day (1 kg fish)

 kM (Rate Constant): 1.998 /day (10 kg fish)

 

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

  Estimated Log BCF (upper trophic) = 1.416 (BCF = 26.06 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 1.416 (BAF = 26.06 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 1.535 (BCF = 34.29 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 1.535 (BAF = 34.3 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 1.569 (BCF = 37.09 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 1.572 (BAF = 37.29 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = 2.886 (BCF = 768.9 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 3.175 (BAF = 1497 L/kg wet-wt)

 

 

 

SMILES : CCCCCCCCCCCCCCCC(=O)N(CCO)CCO

CHEM  : C16

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                        |        | -1.5371

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

  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)

 

 

 

SMILES : CCCCCCCCCCCCCCCCCC(=O)N(CCO)CCO

CHEM  : C18

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                        |        | -1.5371

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

  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)

 

 

 

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

CHEM  : C18'

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                        |        | -1.5371

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

  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)

 

 

 

SMILES : CCCCCC=CCC=CCCCCCCCC(=O)N(CCO)CCO

CHEM  : C18''

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                        |        | -1.5371

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

  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)

 

Validity criteria fulfilled:
not applicable
Conclusions:
The weighted average BCF value was calculated as 63.99 L/Kg w/w (Log BCF = 1.81) and 28.15 L/Kg w/w (Log BCF= 1.45), using the regression-based and the Arnot-Gobas-based methods, respectively.
Executive summary:

The bioaccumulation factor of test substance, C8-18 and C18-unsatd. DEA, was estimated using both the regression-based and the Arnot-Gobas BCF-BAF sub models of 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 165.4 L/kg ww. With the Arnot-Gobas BAF-BCF sub-model which uses mitigating factors (e.g. growth dilution and metabolic biotransformation), the predicted upper trophic BCF value for the constituents ranged from 1.12 to 135.2 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 63.99 L/Kg w/w (Log BCF = 1.81) and 28.15 L/Kg w/w (Log BCF= 1.45), using the regression-based and the 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 can be considered 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):
28 L/kg ww

Additional information

The bioaccumulation factor of test substance, C8-18 and C18-unsatd. DEA, was estimated using both the regression-based and the Arnot-Gobas BCF-BAF sub models of 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 165.4 L/kg ww. With the Arnot-Gobas BAF-BCF sub-model which uses mitigating factors (e.g. growth dilution and metabolic biotransformation), the predicted upper trophic BCF value for the constituents ranged from 1.12 to 135.2 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 63.99 L/Kg w/w (Log BCF=1.81) and 28.15 L/Kg w/w (Log BCF=1.45), using the regression-based and the 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 can be considered 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.