Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Environmental fate & pathways

Bioaccumulation: aquatic / sediment

Currently viewing:

Administrative data

Link to relevant study record(s)

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:
104.29 L/kg
Basis:
whole body w.w.
Calculation basis:
other: BCF regression-based methodology
Remarks on result:
other: low bioaccumulation potential (Log BCF = 2.02)
Key result
Type:
BCF
Value:
113.99 L/kg
Basis:
whole body w.w.
Calculation basis:
other: Arnot-Gobas BCF-BAF method
Remarks on result:
other: low bioaccumulation potential (Log BCF= 2.06)

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

C16

10

1.12E-01

31.07

3.494784118

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

C18

5

0.051993813

138.2

7.18554491

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

C18'

32.5

0.339806907

99.66

33.86515634

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

C18''

32.5

0.341665038

71.89

24.56229959

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

C18'''

10

0.105708615

51.86

5.482048795

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

C20

5

0.048344645

614.4

29.70294974

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

 

 

 

BCF=

104.29

 

 

 

 

Log BCF

2.02

 

*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

C16

10

1.12E-01

49.81

5.60E+00

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

C18

5

0.051993813

83.57

4.35E+00

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

C18'

32.5

0.339806907

107.3

3.65E+01

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

C18''

32.5

0.341665038

135.2

4.62E+01

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

C18'''

10

0.105708615

167.7

1.77E+01

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

C20

5

0.048344645

75.74

3.66E+00

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

 

 

 

BCF=

113.99

 

 

 

 

Log BCF

2.06

 

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

BCF estimation result:

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)

 

 

 

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

CHEM  : C18'''

MOL FOR: C22 H39 N1 O3

MOL WT : 365.56

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

Summary Results:

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

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

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

 

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

BCF (Bioconcentration Factor):

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

Log Kow (estimated) : 5.19

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 5.19

 

Equation Used to Make BCF estimate:

  Log BCF = 0.6598 log Kow - 0.333 + Correction

 

     Correction(s):                   Value

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

 

  Estimated Log BCF = 1.715 (BCF = 51.86 L/kg wet-wt)

 

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

Whole Body Primary Biotransformation Rate Estimate for Fish:

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

------+-----+--------------------------------------------+---------+---------

 TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE 

------+-----+--------------------------------------------+---------+---------

 Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 0.0341 | 0.0341

 Frag | 2 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.1231

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

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

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

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

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

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

 MolWt| * | Molecular Weight Parameter               |        | -0.9374

 Const| * | Equation Constant                        |        | -1.5371

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

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

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

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

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

 

Biotransformation Rate Constant:

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

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

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

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

 

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

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

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

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

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

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

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

 

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

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

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

 

 

 

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

CHEM  : C20

MOL FOR: C24 H49 N1 O3

MOL WT : 399.66

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

Summary Results:

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

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

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

 

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

BCF (Bioconcentration Factor):

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

Log Kow (estimated) : 6.81

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 6.81

 

Equation Used to Make BCF estimate:

  Log BCF = 0.6598 log Kow - 0.333 + Correction

 

     Correction(s):                   Value

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

 

  Estimated Log BCF = 2.788 (BCF = 614.4 L/kg wet-wt)

 

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

Whole Body Primary Biotransformation Rate Estimate for Fish:

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

------+-----+--------------------------------------------+---------+---------

 TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE 

------+-----+--------------------------------------------+---------+---------

 Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 0.0341 | 0.0341

 Frag | 2 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.1231

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

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

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

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

 MolWt| * | Molecular Weight Parameter               |        | -1.0249

 Const| * | Equation Constant                        |        | -1.5371

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

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

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

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

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

 

Biotransformation Rate Constant:

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

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

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

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

 

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

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

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

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

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

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

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

 

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

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

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

 

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 be104.29 L/Kg w/w (Log BCF= 2.02) and 113.99 L/Kg w/w (Log BCF= 2.06), respectively.
Executive summary:

The Bioaccumulation Factor of the test substance, C16-18 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 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 31.07 to 614.4 L/kg ww. Similarly, using the Arnot-Gobas BAF-BCF sub-model, which uses mitigating factors (e.g., growth dilution and metabolic biotransformations), the predicted upper trophic BCF value for the constituents was predicted to range from 49.81 to 167.7 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 104.29 L/Kg w/w (Log BCF = 2.02) and 113.99 L/Kg w/w (Log BCF= 2.06), 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 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

The Bioaccumulation Factor of the test substance, C16-18 and C18-unsatd. DEA, 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 31.07 to 614.4 L/kg ww. Similarly, using the Arnot-Gobas BAF-BCF sub-model, which uses mitigating factors (e.g., growth dilution and metabolic biotransformations), the predicted upper trophic BCF value for the constituents was predicted to range from 49.81 to 167.7 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 104.29 L/Kg w/w (Log BCF = 2.02) and 113.99 L/Kg w/w (Log BCF= 2.06), 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 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.

Key value for chemical safety assessment

BCF (aquatic species):
114 L/kg ww

Additional information