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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) 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:
63.33 L/kg
Basis:
whole body w.w.
Calculation basis:
other: BCF regression based methodology
Remarks on result:
other: Low Bioaccumulation potential (Log BCF: 1.80)
Key result
Type:
BCF
Value:
47.66 L/kg
Basis:
whole body w.w.
Calculation basis:
other: Arnot-Gobas BCFBAF method
Remarks on result:
other: Low Bioaccumulation potential (Log BCF: 47.66)

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

C8

1.5

0.02095072

3.231

0.067691776

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

C10

1.5

0.018220725

14.37

0.261831811

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

C12

52.5

0.564229338

63.9

36.05425469

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

C14

20

0.192725527

12

2.31270632

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

C16

10

0.087337803

53.37

4.661218565

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

C18

1.5

0.011978419

237.3

2.842478748

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

C18'

11

0.088386801

171.2

15.13182039

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

C18''

2

0.016170668

123.5

1.997077463

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

 

 

 

BCF=

63.33

 

 

 

 

Log BCF

1.80

 

*Glycerol or MEA 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

1.5

0.02095072

1.587

0.033248792

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

C10

1.5

0.018220725

6.623

0.120675858

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

C12

52.5

0.564229338

21.06

11.88266986

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

C14

20

0.192725527

44.73

8.620612807

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

C16

10

0.087337803

83.57

7.298820226

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

C18

1.5

0.011978419

123.1

1.474543337

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

C18'

11

0.088386801

166.5

14.71640243

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

C18''

2

0.016170668

217.4

3.515503162

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

 

 

 

BCF=

47.66

 

 

 

 

Log BCF

1.68

 

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

BCF prediction results

SMILES : CCCCCCCC(=O)NCCO

CHEM  : C8

MOL FOR: C10 H21 N1 O2

MOL WT : 187.28

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

Summary Results:

 Log BCF (regression-based estimate): 0.51 (BCF = 3.23 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.0155 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 0.20 (BAF = 1.59 L/kg wet-wt)

 

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

BCF (Bioconcentration Factor):

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

Log Kow (estimated) : 1.28

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 1.28

 

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 = 0.509 (BCF = 3.231 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 | 1 | Methyl [-CH3]                           | 0.2451 | 0.2451

 Frag | 8 | -CH2- [linear]                          | 0.0242 | 0.1935

 L Kow| * | Log Kow =  1.28 (KowWin estimate)       | 0.3073 | 0.3924

 MolWt| * | Molecular Weight Parameter               |        | -0.4803

 Const| * | Equation Constant                        |        | -1.5371

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

  RESULT  |       LOG Bio Half-Life (days)           |        | -1.8090

  RESULT  |           Bio Half-Life (days)           |        | 0.01552

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 44.65 /day (10 gram fish)

 kM (Rate Constant): 25.11 /day (100 gram fish)

 kM (Rate Constant): 14.12 /day (1 kg fish)

 kM (Rate Constant): 7.94 /day (10 kg fish)

 

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

  Estimated Log BCF (upper trophic) = 0.201 (BCF = 1.587 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 0.201 (BAF = 1.587 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 0.208 (BCF = 1.616 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 0.208 (BAF = 1.616 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 0.205 (BCF = 1.603 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 0.205 (BAF = 1.603 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = 0.465 (BCF = 2.916 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 0.469 (BAF = 2.946 L/kg wet-wt)

 

 

 

SMILES : CCCCCCCCCC(=O)NCCO

CHEM  : C10

MOL FOR: C12 H25 N1 O2

MOL WT : 215.34

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

Summary Results:

 Log BCF (regression-based estimate): 1.16 (BCF = 14.4 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.0295 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 0.82 (BAF = 6.62 L/kg wet-wt)

 

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

BCF (Bioconcentration Factor):

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

Log Kow (estimated) : 2.26

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 2.26

 

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 = 1.157 (BCF = 14.37 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 | 1 | Methyl [-CH3]                           | 0.2451 | 0.2451

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

 L Kow| * | Log Kow =  2.26 (KowWin estimate)       | 0.3073 | 0.6943

 MolWt| * | Molecular Weight Parameter               |        | -0.5522

 Const| * | Equation Constant                        |        | -1.5371

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

  RESULT  |       LOG Bio Half-Life (days)           |        | -1.5307

  RESULT  |           Bio Half-Life (days)           |        | 0.02947

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 23.52 /day (10 gram fish)

 kM (Rate Constant): 13.23 /day (100 gram fish)

 kM (Rate Constant): 7.439 /day (1 kg fish)

 kM (Rate Constant): 4.183 /day (10 kg fish)

 

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

  Estimated Log BCF (upper trophic) = 0.821 (BCF = 6.623 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 0.821 (BAF = 6.623 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 0.833 (BCF = 6.815 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 0.833 (BAF = 6.815 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 0.827 (BCF = 6.709 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 0.827 (BAF = 6.71 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = 1.307 (BCF = 20.3 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 1.322 (BAF = 20.99 L/kg wet-wt)

 

 

 

SMILES : CCCCCCCCCCCC(=O)NCCO

CHEM  : C12

MOL FOR: C14 H29 N1 O2

MOL WT : 243.39

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

Summary Results:

 Log BCF (regression-based estimate): 1.81 (BCF = 63.9 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.0559 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 1.32 (BAF = 21.1 L/kg wet-wt)

 

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

BCF (Bioconcentration Factor):

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

Log Kow (estimated) : 3.24

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 3.24

 

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 = 1.805 (BCF = 63.9 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 | 1 | Methyl [-CH3]                           | 0.2451 | 0.2451

 Frag | 12 | -CH2- [linear]                          | 0.0242 | 0.2902

 L Kow| * | Log Kow =  3.24 (KowWin estimate)       | 0.3073 | 0.9961

 MolWt| * | Molecular Weight Parameter               |        | -0.6241

 Const| * | Equation Constant                        |        | -1.5371

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

  RESULT  |       LOG Bio Half-Life (days)           |        | -1.2524

  RESULT  |           Bio Half-Life (days)           |        | 0.05593

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 12.39 /day (10 gram fish)

 kM (Rate Constant): 6.969 /day (100 gram fish)

 kM (Rate Constant): 3.919 /day (1 kg fish)

 kM (Rate Constant): 2.204 /day (10 kg fish)

 

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

  Estimated Log BCF (upper trophic) = 1.323 (BCF = 21.06 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 1.323 (BAF = 21.06 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 1.408 (BCF = 25.58 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 1.408 (BAF = 25.59 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 1.427 (BCF = 26.72 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 1.427 (BAF = 26.75 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = 2.270 (BCF = 186.1 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 2.361 (BAF = 229.5 L/kg wet-wt)

 

 

 

SMILES : CCCCCCCCCCCCCC(=O)NCCO

CHEM  : C14

MOL FOR: C16 H33 N1 O2

MOL WT : 271.45

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

Summary Results:

 Log BCF (regression-based estimate): 1.08 (BCF = 12 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.106 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 1.65 (BAF = 44.7 L/kg wet-wt)

 

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

BCF (Bioconcentration Factor):

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

Log Kow (estimated) : 4.22

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 4.22

 

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 = 1.079 (BCF = 12 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 | 1 | Methyl [-CH3]                           | 0.2451 | 0.2451

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

 L Kow| * | Log Kow =  4.22 (KowWin estimate)       | 0.3073 | 1.2980

 MolWt| * | Molecular Weight Parameter               |        | -0.6961

 Const| * | Equation Constant                        |        | -1.5371

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

  RESULT  |       LOG Bio Half-Life (days)           |        | -0.9741

  RESULT  |           Bio Half-Life (days)           |        | 0.1062

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 6.53 /day (10 gram fish)

 kM (Rate Constant): 3.672 /day (100 gram fish)

 kM (Rate Constant): 2.065 /day (1 kg fish)

 kM (Rate Constant): 1.161 /day (10 kg fish)

 

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

  Estimated Log BCF (upper trophic) = 1.651 (BCF = 44.73 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 1.651 (BAF = 44.73 L/kg wet-wt)

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

  Estimated Log BAF (mid trophic)  = 1.775 (BAF = 59.6 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 1.811 (BCF = 64.68 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 1.818 (BAF = 65.71 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = 3.228 (BCF = 1690 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 3.724 (BAF = 5300 L/kg wet-wt)

 

 

 

SMILES : CCCCCCCCCCCCCCCC(=O)NCCO

CHEM  : C16

MOL FOR: C18 H37 N1 O2

MOL WT : 299.50

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

Summary Results:

 Log BCF (regression-based estimate): 1.73 (BCF = 53.4 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.201 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 1.92 (BAF = 83.6 L/kg wet-wt)

 

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

BCF (Bioconcentration Factor):

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

Log Kow (estimated) : 5.21

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 5.21

 

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 = 1.727 (BCF = 53.37 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 | 1 | Methyl [-CH3]                           | 0.2451 | 0.2451

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

 L Kow| * | Log Kow =  5.21 (KowWin estimate)       | 0.3073 | 1.5999

 MolWt| * | Molecular Weight Parameter               |        | -0.7680

 Const| * | Equation Constant                        |        | -1.5371

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

  RESULT  |       LOG Bio Half-Life (days)           |        | -0.6958

  RESULT  |           Bio Half-Life (days)           |        | 0.2015

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 3.44 /day (10 gram fish)

 kM (Rate Constant): 1.935 /day (100 gram fish)

 kM (Rate Constant): 1.088 /day (1 kg fish)

 kM (Rate Constant): 0.6118 /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) = 1.922 (BAF = 83.6 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 2.057 (BCF = 113.9 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 2.066 (BAF = 116.4 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 2.098 (BCF = 125.2 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 2.180 (BAF = 151.4 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = 4.036 (BCF = 1.087e+004 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 5.365 (BAF = 2.318e+005 L/kg wet-wt)

 

 

 

SMILES : CCCCCCCCCCCCCCCCCC(=O)NCCO

CHEM  : C18

MOL FOR: C20 H41 N1 O2

MOL WT : 327.56

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

Summary Results:

 Log BCF (regression-based estimate): 2.38 (BCF = 237 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.382 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 2.10 (BAF = 125 L/kg wet-wt)

 

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

BCF (Bioconcentration Factor):

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

Log Kow (estimated) : 6.19

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 6.19

 

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 = 2.375 (BCF = 237.3 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 | 1 | Methyl [-CH3]                           | 0.2451 | 0.2451

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

 L Kow| * | Log Kow =  6.19 (KowWin estimate)       | 0.3073 | 1.9017

 MolWt| * | Molecular Weight Parameter               |        | -0.8400

 Const| * | Equation Constant                        |        | -1.5371

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

  RESULT  |       LOG Bio Half-Life (days)           |        | -0.4175

  RESULT  |           Bio Half-Life (days)           |        | 0.3824

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 1.813 /day (10 gram fish)

 kM (Rate Constant): 1.019 /day (100 gram fish)

 kM (Rate Constant): 0.5732 /day (1 kg fish)

 kM (Rate Constant): 0.3223 /day (10 kg fish)

 

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

  Estimated Log BCF (upper trophic) = 2.090 (BCF = 123.1 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 2.095 (BAF = 124.6 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 2.227 (BCF = 168.8 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 2.368 (BAF = 233.3 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 2.269 (BCF = 186 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 2.834 (BAF = 682.3 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = 4.320 (BCF = 2.091e+004 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 6.598 (BAF = 3.963e+006 L/kg wet-wt)

 

 

 

SMILES : CCCCCCCCC=CCCCCCCCC(=O)NCCO

CHEM  : C18'

MOL FOR: C20 H39 N1 O2

MOL WT : 325.54

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

Summary Results:

 Log BCF (regression-based estimate): 2.23 (BCF = 171 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.469 (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) : 5.97

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 5.97

 

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 = 2.233 (BCF = 171.2 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 | 1 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.0616

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

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

 L Kow| * | Log Kow =  5.97 (KowWin estimate)       | 0.3073 | 1.8357

 MolWt| * | Molecular Weight Parameter               |        | -0.8348

 Const| * | Equation Constant                        |        | -1.5371

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

  RESULT  |       LOG Bio Half-Life (days)           |        | -0.3290

  RESULT  |           Bio Half-Life (days)           |        | 0.4688

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 1.479 /day (10 gram fish)

 kM (Rate Constant): 0.8315 /day (100 gram fish)

 kM (Rate Constant): 0.4676 /day (1 kg fish)

 kM (Rate Constant): 0.263 /day (10 kg fish)

 

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

  Estimated Log BCF (upper trophic) = 2.221 (BCF = 166.5 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 2.226 (BAF = 168.3 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 2.358 (BCF = 228.2 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 2.469 (BAF = 294.2 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 2.400 (BCF = 251.3 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 2.852 (BAF = 710.4 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = 4.316 (BCF = 2.071e+004 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 6.387 (BAF = 2.436e+006 L/kg wet-wt)

 

 

 

SMILES : CCCCCC=CCC=CCCCCCCCC(=O)NCCO

CHEM  : C18''

MOL FOR: C20 H37 N1 O2

MOL WT : 323.52

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

Summary Results:

 Log BCF (regression-based estimate): 2.09 (BCF = 123 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.575 (normalized to 10 g fish)

  Log BAF (Arnot-Gobas upper trophic): 2.34 (BAF = 220 L/kg wet-wt)

 

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

BCF (Bioconcentration Factor):

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

Log Kow (estimated) : 5.76

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 5.76

 

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 = 2.092 (BCF = 123.5 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 | 1 | Methyl [-CH3]                           | 0.2451 | 0.2451

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

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

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

 L Kow| * | Log Kow =  5.76 (KowWin estimate)       | 0.3073 | 1.7696

 MolWt| * | Molecular Weight Parameter               |        | -0.8296

 Const| * | Equation Constant                        |        | -1.5371

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

  RESULT  |       LOG Bio Half-Life (days)           |        | -0.2406

  RESULT  |           Bio Half-Life (days)           |        | 0.5746

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 1.206 /day (10 gram fish)

 kM (Rate Constant): 0.6784 /day (100 gram fish)

 kM (Rate Constant): 0.3815 /day (1 kg fish)

 kM (Rate Constant): 0.2145 /day (10 kg fish)

 

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

  Estimated Log BCF (upper trophic) = 2.337 (BCF = 217.4 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 2.342 (BAF = 219.6 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 2.473 (BCF = 297.4 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 2.559 (BAF = 362.2 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 2.515 (BCF = 327.2 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 2.866 (BAF = 734 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = 4.280 (BCF = 1.904e+004 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 6.141 (BAF = 1.384e+006 L/kg wet-wt)

Validity criteria fulfilled:
not applicable
Conclusions:
The BCF values for test substance were predicted using regression-based method and Arnot-gobas based method of the BCFBAF v.3.02 program (EPI SuiteTM v4.11), to be 63.33 L/Kg w/w (Log BCF= 1.80) and 47.66 L/Kg w/w (Log BCF= 1.68), respectively.
Executive summary:

The Bioaccumulation Factor of the test substance, C12-18 and C18-unsatd. MEA, was estimated using both the regression based and the Arnot-Gobas BCF-BAF sub models of the BCFBAF v.3.02 program (EPI SuiteTM 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 3.23 to 273.3 L/kg ww. Similarly, using the Arnot-Gobas BAF-BCF sub-model, which uses mitigating factors (e.g., growth dilution and metabolic biotransformation’s), the predicted upper trophic BCF value for the constituents was predicted to range from 1.58 to 217.4 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 as63.33L/Kg w/w (Log BCF= 1.80) and47.66L/Kg w/w (Log BCF= 1.68), using 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 the 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):
48 L/kg ww

Additional information

The Bioaccumulation Factor of the test substance, C12-18 and C18-unsatd. MEA, was estimated using both the regression based and the Arnot-Gobas BCF-BAF sub models of the BCFBAF v.3.02 program (EPI SuiteTM 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 3.23 to 273.3 L/kg ww. Similarly, using the Arnot-Gobas BAF-BCF sub-model, which uses mitigating factors (e.g., growth dilution and metabolic biotransformation’s), the predicted upper trophic BCF value for the constituents was predicted to range from 1.58 to 217.4 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 as63.33L/Kg w/w (Log BCF= 1.80) and47.66L/Kg w/w (Log BCF= 1.68), using 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 the 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.