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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)
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:
105.38 L/kg
Basis:
whole body w.w.
Calculation basis:
other: BCF: regression based methodology
Remarks on result:
other: Low bioaccumulation potential (Log BCF= 1.56)
Key result
Type:
BCF
Value:
121.78 L/kg
Basis:
whole body w.w.
Calculation basis:
other: Arnot-Gobas BCFBAF method
Remarks on result:
other: Low bioaccumulation potential (Log BCF= 2.09)

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

1.2

0.017514976

3.162

0.055382355

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

C10

1.2

0.015620936

8.365

0.13066913

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

C11'

0

0

14.34

0

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

C12

1.2

0.014096068

37.2

0.524373711

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

C14

1.2

0.012842836

165.4

2.124204994

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

C16

5

0.049142709

31.07

1.526863954

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

C18

2.5

0.022715989

138.2

3.139349712

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

C18'

30

0.274081726

99.66

27.31498481

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

C18''

30

0.275580459

71.89

19.81147919

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

C18'''

30

0.277103253

51.86

14.37057469

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

C20

1

0.00844867

614.4

5.190862927

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

C20'

1

0.008491376

443.2

3.763377662

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

C20''

1

0.008534731

319.7

2.728553402

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

C22

1

0.007894406

1372

10.83112557

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

C22'

1

0.007931866

1749

13.87283424

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

 

 

 

BCF=

105.38

 

 

 

 

Log BCF

1.56

 

*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

1.2

0.017514976

1.116

1.95E-02

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

C10

1.2

0.015620936

3.252

5.08E-02

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

C11'

0

0

5.404

0.00E+00

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

C12

1.2

0.014096068

11.59

1.63E-01

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

C14

1.2

0.012842836

26.06

3.35E-01

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

C16

5

0.049142709

49.81

2.45E+00

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

C18

2.5

0.022715989

83.57

1.90E+00

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

C18'

30

0.274081726

107.3

2.94E+01

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

C18''

30

0.275580459

135.2

3.73E+01

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

C18'''

30

0.277103253

167.7

4.65E+01

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

C20

1

0.00844867

75.74

6.40E-01

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

C20'

1

0.008491376

119.5

1.01E+00

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

C20''

1

0.008534731

177.8

1.52E+00

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

C22

1

0.007894406

24.5

1.93E-01

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

C22'

1

0.007931866

46.24

3.67E-01

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

 

 

 

BCF=

121.78

 

 

 

 

Log BCF

2.09

 

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

BCF prediction results:

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)

 

 

 

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)

 

 

 

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

CHEM  : C20'

MOL FOR: C24 H47 N1 O3

MOL WT : 397.65

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

Summary Results:

 Log BCF (regression-based estimate): 2.65 (BCF = 443 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.517 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 2.10 (BAF = 126 L/kg wet-wt)

 

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

BCF (Bioconcentration Factor):

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

Log Kow (estimated) : 6.60

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 6.60

 

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 = 2.647 (BCF = 443.2 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

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

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

 L Kow| * | Log Kow =  6.60 (KowWin estimate)       | 0.3073 | 2.0281

 MolWt| * | Molecular Weight Parameter               |        | -1.0197

 Const| * | Equation Constant                        |        | -1.5371

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

  RESULT  |       LOG Bio Half-Life (days)           |        | -0.2863

  RESULT  |           Bio Half-Life (days)           |        | 0.5172

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 1.34 /day (10 gram fish)

 kM (Rate Constant): 0.7536 /day (100 gram fish)

 kM (Rate Constant): 0.4238 /day (1 kg fish)

 kM (Rate Constant): 0.2383 /day (10 kg fish)

 

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

  Estimated Log BCF (upper trophic) = 2.077 (BCF = 119.5 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 2.100 (BAF = 125.8 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 2.215 (BCF = 164 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 2.568 (BAF = 369.7 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 2.257 (BCF = 180.7 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 3.188 (BAF = 1543 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = 4.243 (BCF = 1.748e+004 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 6.905 (BAF = 8.039e+006 L/kg wet-wt)

 

 

 

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

CHEM  : C20''

MOL FOR: C24 H45 N1 O3

MOL WT : 395.63

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

Summary Results:

 Log BCF (regression-based estimate): 2.50 (BCF = 320 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.634 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 2.27 (BAF = 187 L/kg wet-wt)

 

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

BCF (Bioconcentration Factor):

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

Log Kow (estimated) : 6.38

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 6.38

 

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 = 2.505 (BCF = 319.7 L/kg wet-wt)

 

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

Whole Body Primary Biotransformation Rate Estimate for Fish:

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

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

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

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

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

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

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

 L Kow| * | Log Kow =  6.38 (KowWin estimate)       | 0.3073 | 1.9620

 MolWt| * | Molecular Weight Parameter               |        | -1.0145

 Const| * | Equation Constant                        |        | -1.5371

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

  RESULT  |       LOG Bio Half-Life (days)           |        | -0.1979

  RESULT  |           Bio Half-Life (days)           |        |  0.634

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 1.093 /day (10 gram fish)

 kM (Rate Constant): 0.6148 /day (100 gram fish)

 kM (Rate Constant): 0.3457 /day (1 kg fish)

 kM (Rate Constant): 0.1944 /day (10 kg fish)

 

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

  Estimated Log BCF (upper trophic) = 2.250 (BCF = 177.8 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 2.271 (BAF = 186.6 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 2.387 (BCF = 244 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 2.682 (BAF = 481 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 2.430 (BCF = 268.9 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 3.227 (BAF = 1687 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = 4.297 (BCF = 1.98e+004 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 6.761 (BAF = 5.762e+006 L/kg wet-wt)

 

 

 

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

CHEM  : C22

MOL FOR: C26 H53 N1 O3

MOL WT : 427.72

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

Summary Results:

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

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

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

 

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

BCF (Bioconcentration Factor):

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

Log Kow (estimated) : 7.80

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 7.80

 

Equation Used to Make BCF estimate:

  Log BCF = -0.49 log Kow + 7.554 + Correction

 

     Correction(s):                   Value

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

 

  Estimated Log BCF = 3.137 (BCF = 1372 L/kg wet-wt)

 

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

Whole Body Primary Biotransformation Rate Estimate for Fish:

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

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

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

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

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

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

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

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

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

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

 MolWt| * | Molecular Weight Parameter               |        | -1.0968

 Const| * | Equation Constant                        |        | -1.5371

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

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

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

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

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

 

Biotransformation Rate Constant:

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

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

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

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

 

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

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

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

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

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

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

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

 

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

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

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

 

 

 

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

CHEM  : C22'

MOL FOR: C26 H51 N1 O3

MOL WT : 425.70

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

Summary Results:

 Log BCF (regression-based estimate): 3.24 (BCF = 1.75e+003 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.982 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 1.96 (BAF = 92 L/kg wet-wt)

 

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

BCF (Bioconcentration Factor):

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

Log Kow (estimated) : 7.58

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 7.58

 

Equation Used to Make BCF estimate:

  Log BCF = -0.49 log Kow + 7.554 + Correction

 

     Correction(s):                   Value

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

 

  Estimated Log BCF = 3.243 (BCF = 1749 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

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

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

 L Kow| * | Log Kow =  7.58 (KowWin estimate)       | 0.3073 | 2.3300

 MolWt| * | Molecular Weight Parameter               |        | -1.0916

 Const| * | Equation Constant                        |        | -1.5371

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

  RESULT  |       LOG Bio Half-Life (days)           |        | -0.0080

  RESULT  |           Bio Half-Life (days)           |        | 0.9817

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 0.7061 /day (10 gram fish)

 kM (Rate Constant): 0.3971 /day (100 gram fish)

 kM (Rate Constant): 0.2233 /day (1 kg fish)

 kM (Rate Constant): 0.1256 /day (10 kg fish)

 

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

  Estimated Log BCF (upper trophic) = 1.665 (BCF = 46.24 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 1.964 (BAF = 91.99 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 1.802 (BCF = 63.31 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 2.936 (BAF = 863.5 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 1.843 (BCF = 69.74 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 3.593 (BAF = 3922 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = 3.765 (BCF = 5823 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 7.160 (BAF = 1.444e+007 L/kg wet-wt)

Validity criteria fulfilled:
not applicable
Conclusions:
The BCF values for the test substance were predicted, using the regression based and the Arnot-Gobas based methods of the BCFBAF v.3.02 program (EPI SuiteTM v4.11), to be 105.38 L/Kg w/w (Log BCF= 1.56) and 121.78 L/Kg w/w (Log BCF= 2.09), respectively.
Executive summary:

The Bioaccumulation Factor of the test substance, 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 3.16 to 1749 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 1.16 to 177.8 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 105.38 L/Kg w/w (Log BCF = 1.56) and 121.78 L/Kg w/w (Log BCF= 2.09), 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

Key value for chemical safety assessment

BCF (aquatic species):
122 L/kg ww

Additional information

The Bioaccumulation Factor of the test substance, 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 3.16 to 1749 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 1.16 to 177.8 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 105.38 L/Kg w/w (Log BCF = 1.56) and 121.78 L/Kg w/w (Log BCF= 2.09), 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.

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