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Bioaccumulation: aquatic / sediment

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Endpoint:
bioaccumulation: aquatic / sediment
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2014
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
See attached justification.
Guideline:
other: EPI SUITE v.4.11 - On-line BCFBAF User's Guide
Guideline:
other: ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals - May2008
Principles of method if other than guideline:
The BCFBAF program estimates the Bioconcentration Factor (BCF) of an organic compound using the compound's log octanol-water partition coefficient (Kow).
The original estimation methodology used by the original BCFWIN program is described in a document prepared for the U.S. Environmental Protection Agency (Meylan et al., 1997). The estimation methodology was then published in journal article (Meylan et al, 1999).
BCFBAF has been expanded to include estimation of the Biotransformation Rate (kM) in fish and estimation of Bioaccumulation Factor (BAF) by the Arnot-Gobas method (Arnot and Gobas, 2003).
GLP compliance:
no
Type:
BCF
Value:
70.8 L/kg
Basis:
whole body w.w.
Remarks on result:
other: BCF model
Type:
BCF
Value:
0.893 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas (upper trophic) --- incl. kM
Type:
BAF
Value:
0.893 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas (upper trophic) --- incl.kM
Type:
BCF
Value:
0.893 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas (upper trophic) --- kM=0
Type:
BAF
Value:
0.893 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas (upper trophic) --- kM=0
Details on results:
The simulation was run without entering a log Kow value. The estimation of log Kow by Biowin mode was therefore used for calculation.

SMILES : HN(H)(H)OS(=O)(=O)OC(CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)

        CCCCCCCC=CCCCCCCCC)CCCCCCCCC

CHEM   : Oils, vegetable, sulfated, ammonium salts

MOL FOR: C57 H108 N1 O10 S1

MOL WT : 999.56

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

Summary Results:

 Log BCF (regression-based estimate):  1.85  (BCF = 70.8 L/kg wet-wt)

 Biotransformation Half-Life (days) :  78.4  (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic):  -0.05  (BAF = 0.893 L/kg wet-wt)

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

BCF (Bioconcentration Factor):

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

Log Kow  (estimated)  :  20.62

Log Kow (experimental):  not available from database

Log Kow used by BCF estimates:  20.62

Equation Used to Make BCF estimate:

  Log BCF = 1.85 (Ionic; 11 or more -CH2- groups)

  Estimated Log BCF =  1.850  (BCF = 70.79 L/kg wet-wt)

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

Whole Body Primary Biotransformation Rate Estimate for Fish:

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

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

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

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

Frag |  3  |  Linear C4 terminal chain  [CCC-CH3]       |  0.0341 |  0.1024

Frag |  3  |  Ester   [-C(=O)-O-C]                      | -0.7605 | -2.2816

Frag |  3  |  Methyl  [-CH3]                            |  0.2451 |  0.7353

Frag | 45  |  -CH2-  [linear]                           |  0.0242 |  1.0884

Frag |  2  |  -CH-   [linear]                           | -0.1912 | -0.3825

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

Frag |  1  |  Quaternary amine                          |  0.0000 |  0.0000

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

L Kow|  *  |  Log Kow =  20.62 (KowWin estimate)        |  0.3073 |  6.3372

MolWt|  *  |  Molecular Weight Parameter                |         | -2.5632

Const|  *  |  Equation Constant                         |         | -1.5371

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

  RESULT   |        LOG Bio Half-Life (days)            |         |  1.8944

  RESULT   |            Bio Half-Life (days)            |         |   78.42

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

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

Biotransformation Rate Constant:

kM (Rate Constant):  0.008839 /day (10 gram fish)

kM (Rate Constant):  0.004971 /day (100 gram fish)

kM (Rate Constant):  0.002795 /day (1 kg fish)

kM (Rate Constant):  0.001572 /day (10 kg fish)

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

  Estimated Log BCF (upper trophic) =  -0.049  (BCF = 0.893 L/kg wet-wt)

  Estimated Log BAF (upper trophic) =  -0.049  (BAF = 0.893 L/kg wet-wt)

  Estimated Log BCF (mid trophic)   =  -0.031  (BCF = 0.9315 L/kg wet-wt)

  Estimated Log BAF (mid trophic)   =  -0.031  (BAF = 0.9315 L/kg wet-wt)

  Estimated Log BCF (lower trophic) =  -0.027  (BCF = 0.9402 L/kg wet-wt)

  Estimated Log BAF (lower trophic) =  -0.027  (BAF = 0.9402 L/kg wet-wt)

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

  Estimated Log BCF (upper trophic) =  -0.049  (BCF = 0.893 L/kg wet-wt)

  Estimated Log BAF (upper trophic) =  -0.049  (BAF = 0.893 L/kg wet-wt)

Validity criteria fulfilled:
yes
Remarks:
See "Bioaccumulation: aquatic / sediment" endpoint for more details.
Conclusions:
From BCF model, BCF resulted to be 70.8 L/kg ww; from Arnot-Gobas model, BCF and BAF resulted to be 0.893 L/kg ww, including kM estimates or assuming kM=0.
Executive summary:

The BCF and BAF of the substance were estimated using the software BCFBAF v.3.01, without entering a log Kow value (which was then estimated by Biowin module of EPI Suite v.4.11). From BCF model, BCF resulted to be 70.8 L/kg ww; from Arnot-Gobas model, BCF and BAF resulted to be 0.893 L/kg ww.

Endpoint:
bioaccumulation: aquatic / sediment
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2014
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
See attached justification.
Guideline:
other: EPI SUITE - On-line BCFBAF User's Guide
Guideline:
other: ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals - May2008
Principles of method if other than guideline:
The BCFBAF program estimates the Bioconcentration Factor (BCF) of an organic compound using the compound's log octanol-water partition coefficient (Kow).
The original estimation methodology used by the original BCFWIN program is described in a document prepared for the U.S. Environmental Protection Agency (Meylan et al., 1997). The estimation methodology was then published in journal article (Meylan et al, 1999).
BCFBAF has been expanded to include estimation of the Biotransformation Rate (kM) in fish and estimation of Bioaccumulation Factor (BAF) by the Arnot-Gobas method (Arnot and Gobas, 2003).
GLP compliance:
no
Type:
BCF
Value:
70.8 L/kg
Basis:
whole body w.w.
Remarks on result:
other: BCF model
Type:
BCF
Value:
1.029 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas (upper trophic) --- incl. kM
Type:
BAF
Value:
1.029 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas (upper trophic) --- incl. kM
Type:
BCF
Value:
1.686 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas (upper trophic) --- kM=0
Type:
BAF
Value:
1.697 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas (upper trophic) --- kM=0
Details on results:
The simulation was run entering log Kow = 0.87, as measured for the test material (see sectioon 4.7)

SMILES : HN(H)(H)OS(=O)(=O)OC(CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)

        CCCCCCCC=CCCCCCCCC)CCCCCCCCC

CHEM   : Oils, vegetable, sulfated, ammonium salts

MOL FOR: C57 H108 N1 O10 S1

MOL WT : 999.56

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

Summary Results:

 Log BCF (regression-based estimate):  1.85  (BCF = 70.8 L/kg wet-wt)

 Biotransformation Half-Life (days) :  6.68e-005  (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic):  0.01  (BAF = 1.03 L/kg wet-wt)

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

BCF (Bioconcentration Factor):

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

Log Kow  (estimated)  :  20.62

Log Kow (experimental):  not available from database

Log Kow used by BCF estimates:  0.87 (user entered)

Equation Used to Make BCF estimate:

  Log BCF = 1.85 (Ionic; 11 or more -CH2- groups)

  Estimated Log BCF =  1.850  (BCF = 70.79 L/kg wet-wt)

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

Whole Body Primary Biotransformation Rate Estimate for Fish:

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

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

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

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

Frag |  3  |  Linear C4 terminal chain  [CCC-CH3]       |  0.0341 |  0.1024

Frag |  3  |  Ester   [-C(=O)-O-C]                      | -0.7605 | -2.2816

Frag |  3  |  Methyl  [-CH3]                            |  0.2451 |  0.7353

Frag | 45  |  -CH2-  [linear]                           |  0.0242 |  1.0884

Frag |  2  |  -CH-   [linear]                           | -0.1912 | -0.3825

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

Frag |  1  |  Quaternary amine                          |  0.0000 |  0.0000

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

L Kow|  *  |  Log Kow =   0.87 (user-entered   )        |  0.3073 |  0.2674

MolWt|  *  |  Molecular Weight Parameter                |         | -2.5632

Const|  *  |  Equation Constant                         |         | -1.5371

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

  RESULT   |        LOG Bio Half-Life (days)            |         | -4.1754

  RESULT   |            Bio Half-Life (days)            |         |6.677e-005

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

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

Biotransformation Rate Constant:

kM (Rate Constant):  125 /day (10 gram fish) **

kM (Rate Constant):  70.29 /day (100 gram fish) **

kM (Rate Constant):  39.53 /day (1 kg fish) **

kM (Rate Constant):  22.23 /day (10 kg fish) **

** Predicted value exceeds theoretical whole body maximum value.

   kM (Rate Constant) of  125 /day  is recommended/applied for 10 g fish

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

  Estimated Log BCF (upper trophic) =  0.012  (BCF = 1.029 L/kg wet-wt)

  Estimated Log BAF (upper trophic) =  0.012  (BAF = 1.029 L/kg wet-wt)

  Estimated Log BCF (mid trophic)   =  0.036  (BCF = 1.087 L/kg wet-wt)

  Estimated Log BAF (mid trophic)   =  0.036  (BAF = 1.087 L/kg wet-wt)

  Estimated Log BCF (lower trophic) =  0.041  (BCF = 1.099 L/kg wet-wt)

  Estimated Log BAF (lower trophic) =  0.041  (BAF = 1.099 L/kg wet-wt)

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

  Estimated Log BCF (upper trophic) =  0.227  (BCF = 1.686 L/kg wet-wt)

  Estimated Log BAF (upper trophic) =  0.230  (BAF = 1.697 L/kg wet-wt

Validity criteria fulfilled:
yes
Remarks:
See "Bioaccumulation: aqautic / sediment" endpoint summary for more details.
Conclusions:
From BCF model, BCF resulted to be 70.8 L/kg ww; from Arnot-Gobas model, including biotransformation rate estimates, BCF and BAF resulted to be 1.029 L/kg ww; from Arnot-Gobas model, assuming a biotransformation rate of zero, BCF and BAF resulted to be 1.686 and 1.697 L/kg ww, respectively.
Executive summary:

The BCF and BAF of the substance were estimated using the software BCFBAF v.3.01, entering the measured log Kow value of 0.87.

From BCF model, BCF resulted to be 70.8 L/kg ww; from Arnot-Gobas model, including biotransformation rate estimates, BCF and BAF resulted to be 1.029 L/kg ww; from Arnot-Gobas model, assuming a biotransformation rate of zero, BCF and BAF resulted to be 1.686 and 1.697 L/kg ww, respectively.

Endpoint:
bioaccumulation: aquatic / sediment
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2014
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
See attached justification.
Guideline:
other: EPI SUITE - On-line BCFBAF User's Guide
Guideline:
other: ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals - May2008
Principles of method if other than guideline:
The BCFBAF program estimates the Bioconcentration Factor (BCF) of an organic compound using the compound's log octanol-water partition coefficient (Kow).
The original estimation methodology used by the original BCFWIN program is described in a document prepared for the U.S. Environmental Protection Agency (Meylan et al., 1997). The estimation methodology was then published in journal article (Meylan et al, 1999).
BCFBAF has been expanded to include estimation of the Biotransformation Rate (kM) in fish and estimation of Bioaccumulation Factor (BAF) by the Arnot-Gobas method (Arnot and Gobas, 2003).
GLP compliance:
no
Type:
BCF
Value:
70.8 L/kg
Basis:
whole body w.w.
Remarks on result:
other: BCF model
Type:
BCF
Value:
0.944 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas (upper trophic) --- incl. kM
Type:
BAF
Value:
0.944 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas (upper trophic) --- incl. kM
Type:
BCF
Value:
1.181 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas (upper trophic) --- kM=0
Type:
BAF
Value:
1.185 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas (upper trophic) --- kM=0
Details on results:
The simulation was run entering log Kow = 0.43, minimum range value (see section 4.7)

SMILES : HN(H)(H)OS(=O)(=O)OC(CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=

        CCCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)CC

CHEM   : Oils, fish, sulfated, ammonium salts

MOL FOR: C65 H106 N1 O10 S1

MOL WT : 1093.63

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

Summary Results:

 Log BCF (regression-based estimate):  1.85  (BCF = 70.8 L/kg wet-wt)

 Biotransformation Half-Life (days) :  0.000894  (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic):  -0.02  (BAF = 0.944 L/kg wet-wt)

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

BCF (Bioconcentration Factor):

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

Log Kow  (estimated)  :  22.61

Log Kow (experimental):  not available from database

Log Kow used by BCF estimates:  0.43 (user entered)

Equation Used to Make BCF estimate:

  Log BCF = 1.85 (Ionic; 11 or more -CH2- groups)

  Estimated Log BCF =  1.850  (BCF = 70.79 L/kg wet-wt)

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

Whole Body Primary Biotransformation Rate Estimate for Fish:

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

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

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

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

Frag |  2  |  Linear C4 terminal chain  [CCC-CH3]       |  0.0341 |  0.0682

Frag |  3  |  Ester   [-C(=O)-O-C]                      | -0.7605 | -2.2816

Frag |  3  |  Methyl  [-CH3]                            |  0.2451 |  0.7353

Frag | 35  |  -CH2-  [linear]                           |  0.0242 |  0.8465

Frag |  2  |  -CH-   [linear]                           | -0.1912 | -0.3825

Frag | 22  |  -C=CH  [alkenyl hydrogen]                 |  0.0988 |  2.1746

Frag |  1  |  Quaternary amine                          |  0.0000 |  0.0000

Frag | 22  |  -C=CH  [alkenyl hydrogen]                 |  0.0000 |  0.0000

L Kow|  *  |  Log Kow =   0.43 (user-entered   )        |  0.3073 |  0.1322

MolWt|  *  |  Molecular Weight Parameter                |         | -2.8044

Const|  *  |  Equation Constant                         |         | -1.5371

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

  RESULT   |        LOG Bio Half-Life (days)            |         | -3.0486

  RESULT   |            Bio Half-Life (days)            |         |0.000894

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

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

Biotransformation Rate Constant:

kM (Rate Constant):  125 /day (10 gram fish) **

kM (Rate Constant):  70.29 /day (100 gram fish) **

kM (Rate Constant):  39.53 /day (1 kg fish) **

kM (Rate Constant):  22.23 /day (10 kg fish) **

** Predicted value exceeds theoretical whole body maximum value.

   kM (Rate Constant) of  125 /day  is recommended/applied for 10 g fish

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

  Estimated Log BCF (upper trophic) =  -0.025  (BCF = 0.9442 L/kg wet-wt)

  Estimated Log BAF (upper trophic) =  -0.025  (BAF = 0.9442 L/kg wet-wt)

  Estimated Log BCF (mid trophic)   =  -0.004  (BCF = 0.9899 L/kg wet-wt)

  Estimated Log BAF (mid trophic)   =  -0.004  (BAF = 0.9899 L/kg wet-wt)

  Estimated Log BCF (lower trophic) =  -0.000  (BCF = 0.9996 L/kg wet-wt)

  Estimated Log BAF (lower trophic) =  -0.000  (BAF = 0.9996 L/kg wet-wt)

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

  Estimated Log BCF (upper trophic) =  0.072  (BCF = 1.181 L/kg wet-wt)

  Estimated Log BAF (upper trophic) =  0.074  (BAF = 1.185 L/kg wet-wt)

Validity criteria fulfilled:
yes
Remarks:
See "Bioaccumulation: aquatic / sediment" endpoint summary for more details.
Conclusions:
From BCF model, BCF resulted to be 70.8 L/kg ww; from Arnot-Gobas model, including biotransformation rate estimates, BCF and BAF resulted to be 0.9442 L/kg ww; from Arnot-Gobas model, assuming a biotransformation rate of zero, BCF and BAF resulted to be 1.181 and 1.185 L/kg ww, respectively.
Executive summary:

The BCF and BAF of the test material were estimated using the software BCFBAF v.3.01, entering the log Kow minimum range value of 0.43.

From BCF model, BCF resulted to be 70.8 L/kg ww; from Arnot-Gobas model, including biotransformation rate estimates, BCF and BAF resulted to be 0.9442 L/kg ww; from Arnot-Gobas model, assuming a biotransformation rate of zero, BCF and BAF resulted to be 1.181 and 1.185 L/kg ww, respectively.

Endpoint:
bioaccumulation: aquatic / sediment
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2014
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
See attached justification.
Guideline:
other: EPI SUITE - On-line BCFBAF User's Guide
Guideline:
other: ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals - May2008
Principles of method if other than guideline:
The BCFBAF program estimates the Bioconcentration Factor (BCF) of an organic compound using the compound's log octanol-water partition coefficient (Kow).
The original estimation methodology used by the original BCFWIN program is described in a document prepared for the U.S. Environmental Protection Agency (Meylan et al., 1997). The estimation methodology was then published in journal article (Meylan et al, 1999).
BCFBAF has been expanded to include estimation of the Biotransformation Rate (kM) in fish and estimation of Bioaccumulation Factor (BAF) by the Arnot-Gobas method (Arnot and Gobas, 2003).
GLP compliance:
no
Type:
BCF
Value:
70.8 L/kg
Basis:
whole body w.w.
Remarks on result:
other: BCF model
Type:
BCF
Value:
1.22 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas (upper trophic) --- incl. kM
Type:
BAF
Value:
1.22 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas (upper trophic) --- incl. kM
Type:
BCF
Value:
2.588 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas (upper trophic) --- kM=0
Type:
BAF
Value:
2.613 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas ( upper trophic) --- kM=0
Details on results:
The simulation was run entering log Kow = 1.20, maximum range value (see section 4.7)

SMILES : HN(H)(H)OS(=O)(=O)OC(CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=

        CCCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)CC

CHEM   : Oils, fish, sulfated, ammonium salts

MOL FOR: C65 H106 N1 O10 S1

MOL WT : 1093.63

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

Summary Results:

 Log BCF (regression-based estimate):  1.85  (BCF = 70.8 L/kg wet-wt)

 Biotransformation Half-Life (days) :  0.00154  (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic):  0.09  (BAF = 1.22 L/kg wet-wt)

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

BCF (Bioconcentration Factor):

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

Log Kow  (estimated)  :  22.61

Log Kow (experimental):  not available from database

Log Kow used by BCF estimates:  1.20 (user entered)

Equation Used to Make BCF estimate:

  Log BCF = 1.85 (Ionic; 11 or more -CH2- groups)

  Estimated Log BCF =  1.850  (BCF = 70.79 L/kg wet-wt)

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

Whole Body Primary Biotransformation Rate Estimate for Fish:

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

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

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

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

Frag |  2  |  Linear C4 terminal chain  [CCC-CH3]       |  0.0341 |  0.0682

Frag |  3  |  Ester   [-C(=O)-O-C]                      | -0.7605 | -2.2816

Frag |  3  |  Methyl  [-CH3]                            |  0.2451 |  0.7353

Frag | 35  |  -CH2-  [linear]                           |  0.0242 |  0.8465

Frag |  2  |  -CH-   [linear]                           | -0.1912 | -0.3825

Frag | 22  |  -C=CH  [alkenyl hydrogen]                 |  0.0988 |  2.1746

Frag |  1  |  Quaternary amine                          |  0.0000 |  0.0000

Frag | 22  |  -C=CH  [alkenyl hydrogen]                 |  0.0000 |  0.0000

L Kow|  *  |  Log Kow =   1.20 (user-entered   )        |  0.3073 |  0.3688

MolWt|  *  |  Molecular Weight Parameter                |         | -2.8044

Const|  *  |  Equation Constant                         |         | -1.5371

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

  RESULT   |        LOG Bio Half-Life (days)            |         | -2.8120

  RESULT   |            Bio Half-Life (days)            |         |0.001542

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

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

Biotransformation Rate Constant:

kM (Rate Constant):  100 /day (10 gram fish) **

kM (Rate Constant):  56.23 /day (100 gram fish) **

kM (Rate Constant):  31.62 /day (1 kg fish) **

kM (Rate Constant):  17.78 /day (10 kg fish) **

** Predicted value exceeds theoretical whole body maximum value.

   kM (Rate Constant) of  100 /day  is recommended/applied for 10 g fish

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

  Estimated Log BCF (upper trophic) =  0.087  (BCF = 1.22 L/kg wet-wt)

  Estimated Log BAF (upper trophic) =  0.087  (BAF = 1.22 L/kg wet-wt)

  Estimated Log BCF (mid trophic)   =  0.114  (BCF = 1.3 L/kg wet-wt)

  Estimated Log BAF (mid trophic)   =  0.114  (BAF = 1.3 L/kg wet-wt)

  Estimated Log BCF (lower trophic) =  0.118  (BCF = 1.313 L/kg wet-wt)

  Estimated Log BAF (lower trophic) =  0.118  (BAF = 1.313 L/kg wet-wt)

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

  Estimated Log BCF (upper trophic) =  0.413  (BCF = 2.588 L/kg wet-wt)

  Estimated Log BAF (upper trophic) =  0.417  (BAF = 2.613 L/kg wet-wt)

Validity criteria fulfilled:
yes
Remarks:
See "Bioaccumulation: aquatic / sediment" endpoint summary for more details.
Conclusions:
From BCF model, BCF resulted to be 70.8 L/kg ww; from Arnot-Gobas model, including biotransformation rate estimates, BCF and BAF resulted to be 1.22 L/kg ww; from Arnot-Gobas model, assuming a biotransformation rate of zero, BCF and BAF resulted to be 2.588 and 2.613 L/kg ww, respectively.
Executive summary:

The BCF and BAF of the test material were estimated using the software BCFBAF v.3.01, entering the log Kow maximum range value of 1.20.

From BCF model, BCF resulted to be 70.8 L/kg ww; from Arnot-Gobas model, including biotransformation rate estimates, BCF and BAF resulted to be 1.22 L/kg ww; from Arnot-Gobas model, assuming a biotransformation rate of zero, BCF and BAF resulted to be 2.588 and 2.613 L/kg ww, respectively.

Endpoint:
bioaccumulation: aquatic / sediment
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2014
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
See attached justification.
Guideline:
other: EPI SUITE - On-line BCFBAF User's Guide
Guideline:
other: ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals - May2008
Principles of method if other than guideline:
The BCFBAF program estimates the Bioconcentration Factor (BCF) of an organic compound using the compound's log octanol-water partition coefficient (Kow).
The original estimation methodology used by the original BCFWIN program is described in a document prepared for the U.S. Environmental Protection Agency (Meylan et al., 1997). The estimation methodology was then published in journal article (Meylan et al, 1999).
BCFBAF has been expanded to include estimation of the Biotransformation Rate (kM) in fish and estimation of Bioaccumulation Factor (BAF) by the Arnot-Gobas method (Arnot and Gobas, 2003).
GLP compliance:
no
Type:
BCF
Value:
70.8 L/kg
Basis:
whole body w.w.
Remarks on result:
other: BCF model
Type:
BCF
Value:
0.966 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas (upper trophic) --- incl. kM
Type:
BAF
Value:
0.966 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas (upper trophic) --- incl. kM
Type:
BCF
Value:
1.309 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas (upper trophic) --- kM=0
Type:
BAF
Value:
1.315 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas (upper trophic) --- kM=0
Details on results:
The simulation was run entering log Kow = 0.59, as measured for the test material (see section 4.7)

SMILES : O=C(CCCCCCCC=CCCCCCCCC)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC(C

        CCCCCCCC)OS(=O)(=O)O

CHEM   : Oils, vegetable, sulfated, sodium salts

MOL FOR: C57 H106 O10 S1

MOL WT : 983.53

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

Summary Results:

 Log BCF (regression-based estimate):  1.85  (BCF = 70.8 L/kg wet-wt)

 Biotransformation Half-Life (days) :  5.29e-005  (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic):  -0.01  (BAF = 0.966 L/kg wet-wt)

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

BCF (Bioconcentration Factor):

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

   ******************************************************************

   *  WARNING - The entered structure contains Na, K or Li          *

   *    ----  The metal WAS REMOVED for these calculations  ----    *

   *  For additional information, see the BCFBAF Help file.         *

   ******************************************************************

Log Kow  (estimated)  :  19.62

Log Kow (experimental):  not available from database

Log Kow used by BCF estimates:  0.59 (user entered)

Equation Used to Make BCF estimate:

  Log BCF = 1.85 (Ionic; 11 or more -CH2- groups)

  Estimated Log BCF =  1.850  (BCF = 70.79 L/kg wet-wt)

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

Whole Body Primary Biotransformation Rate Estimate for Fish:

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

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

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

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

Frag |  3  |  Linear C4 terminal chain  [CCC-CH3]       |  0.0341 |  0.1024

Frag |  3  |  Ester   [-C(=O)-O-C]                      | -0.7605 | -2.2816

Frag |  3  |  Methyl  [-CH3]                            |  0.2451 |  0.7353

Frag | 45  |  -CH2-  [linear]                           |  0.0242 |  1.0884

Frag |  2  |  -CH-   [linear]                           | -0.1912 | -0.3825

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

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

L Kow|  *  |  Log Kow =   0.59 (user-entered   )        |  0.3073 |  0.1813

MolWt|  *  |  Molecular Weight Parameter                |         | -2.5785

Const|  *  |  Equation Constant                         |         | -1.5371

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

  RESULT   |        LOG Bio Half-Life (days)            |         | -4.2768

  RESULT   |            Bio Half-Life (days)            |         |5.287e-005

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

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

Biotransformation Rate Constant:

kM (Rate Constant):  125 /day (10 gram fish) **

kM (Rate Constant):  70.29 /day (100 gram fish) **

kM (Rate Constant):  39.53 /day (1 kg fish) **

kM (Rate Constant):  22.23 /day (10 kg fish) **

** Predicted value exceeds theoretical whole body maximum value.

   kM (Rate Constant) of  125 /day  is recommended/applied for 10 g fish

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

  Estimated Log BCF (upper trophic) =  -0.015  (BCF = 0.9662 L/kg wet-wt)

  Estimated Log BAF (upper trophic) =  -0.015  (BAF = 0.9662 L/kg wet-wt)

  Estimated Log BCF (mid trophic)   =  0.007  (BCF = 1.015 L/kg wet-wt)

  Estimated Log BAF (mid trophic)   =  0.007  (BAF = 1.015 L/kg wet-wt)

  Estimated Log BCF (lower trophic) =  0.011  (BCF = 1.025 L/kg wet-wt)

  Estimated Log BAF (lower trophic) =  0.011  (BAF = 1.025 L/kg wet-wt)

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

  Estimated Log BCF (upper trophic) =  0.117  (BCF = 1.309 L/kg wet-wt)

  Estimated Log BAF (upper trophic) =  0.119  (BAF = 1.315 L/kg wet-wt)

Validity criteria fulfilled:
yes
Remarks:
See "Bioaccumulation: aquatic / sediment" endpoint summary for more details.
Conclusions:
From BCF model, BCF resulted to be 70.8 L/kg ww; from Arnot-Gobas model, including biotransformation rate estimates, BCF and BAF resulted to be 0.9662 L/kg ww; from Arnot-Gobas model, assuming a biotransformation rate of zero, BCF and BAF resulted to be 1.309 and 1.315 L/kg ww, respectively.
Executive summary:

The BCF and BAF of the test material were estimated using the software BCFBAF v.3.01, entering the measured log Kow value of 0.59.

From BCF model, BCF resulted to be 70.8 L/kg ww; from Arnot-Gobas model, including biotransformation rate estimates, BCF and BAF resulted to be 0.9662 L/kg ww; from Arnot-Gobas model, assuming a biotransformation rate of zero, BCF and BAF resulted to be 1.309 and 1.315 L/kg ww, respectively.

Endpoint:
bioaccumulation: aquatic / sediment
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2014
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
See attached justification.
Guideline:
other: EPI SUITE - On-line BCFBAF User's Guide
Guideline:
other: ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals - May2008
Principles of method if other than guideline:
The BCFBAF program estimates the Bioconcentration Factor (BCF) of an organic compound using the compound's log octanol-water partition coefficient (Kow).
The original estimation methodology used by the original BCFWIN program is described in a document prepared for the U.S. Environmental Protection Agency (Meylan et al., 1997). The estimation methodology was then published in journal article (Meylan et al, 1999).
BCFBAF has been expanded to include estimation of the Biotransformation Rate (kM) in fish and estimation of Bioaccumulation Factor (BAF) by the Arnot-Gobas method (Arnot and Gobas, 2003).
GLP compliance:
no
Type:
BCF
Value:
70.8 L/kg
Basis:
whole body w.w.
Remarks on result:
other: BCF model
Type:
BCF
Value:
0.959 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas (upper trophic) --- incl. kM
Type:
BAF
Value:
0.959 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas (upper trophic) --- incl. kM
Type:
BCF
Value:
1.264 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas (upper trophic) --- kM=0
Type:
BAF
Value:
1.269 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas (upper trophic) --- kM=0
Details on results:
The simulation was run entering log Kow = 0.54, as measured for the test material (see section 4.7)

SMILES : O=C(CCCCCCCC=CCC(CCCCCC)OS(=O)(=O)O)OCC(COC(=O)CCCCCCCC=CCC(O)CCCCCC)

        OC(=O)CCCCCCCC=CCC(O)CCCCCC

CHEM   : Castor oil, sulfated, sodium salt

MOL FOR: C57 H104 O12 S1

MOL WT : 1013.52

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

Summary Results:

 Log BCF (regression-based estimate):  1.85  (BCF = 70.8 L/kg wet-wt)

 Biotransformation Half-Life (days) :  1.68e-005  (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic):  -0.02  (BAF = 0.958 L/kg wet-wt)

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

BCF (Bioconcentration Factor):

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

   ******************************************************************

   *  WARNING - The entered structure contains Na, K or Li          *

   *    ----  The metal WAS REMOVED for these calculations  ----    *

   *  For additional information, see the BCFBAF Help file.         *

   ******************************************************************

Log Kow  (estimated)  :  16.73

Log Kow (experimental):  not available from database

Log Kow used by BCF estimates:  0.54 (user entered)

Equation Used to Make BCF estimate:

  Log BCF = 1.85 (Ionic; 11 or more -CH2- groups)

  Estimated Log BCF =  1.850  (BCF = 70.79 L/kg wet-wt)

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

Whole Body Primary Biotransformation Rate Estimate for Fish:

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

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

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

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

Frag |  3  |  Linear C4 terminal chain  [CCC-CH3]       |  0.0341 |  0.1024

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

Frag |  3  |  Ester   [-C(=O)-O-C]                      | -0.7605 | -2.2816

Frag |  3  |  Methyl  [-CH3]                            |  0.2451 |  0.7353

Frag | 41  |  -CH2-  [linear]                           |  0.0242 |  0.9917

Frag |  4  |  -CH-   [linear]                           | -0.1912 | -0.7649

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

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

L Kow|  *  |  Log Kow =   0.54 (user-entered   )        |  0.3073 |  0.1660

MolWt|  *  |  Molecular Weight Parameter                |         | -2.6554

Const|  *  |  Equation Constant                         |         | -1.5371

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

  RESULT   |        LOG Bio Half-Life (days)            |         | -4.7737

  RESULT   |            Bio Half-Life (days)            |         |1.684e-005

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

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

Biotransformation Rate Constant:

kM (Rate Constant):  125 /day (10 gram fish) **

kM (Rate Constant):  70.29 /day (100 gram fish) **

kM (Rate Constant):  39.53 /day (1 kg fish) **

kM (Rate Constant):  22.23 /day (10 kg fish) **

** Predicted value exceeds theoretical whole body maximum value.

   kM (Rate Constant) of  125 /day  is recommended/applied for 10 g fish

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

  Estimated Log BCF (upper trophic) =  -0.018  (BCF = 0.9585 L/kg wet-wt)

  Estimated Log BAF (upper trophic) =  -0.018  (BAF = 0.9585 L/kg wet-wt)

  Estimated Log BCF (mid trophic)   =  0.003  (BCF = 1.006 L/kg wet-wt)

  Estimated Log BAF (mid trophic)   =  0.003  (BAF = 1.006 L/kg wet-wt)

  Estimated Log BCF (lower trophic) =  0.007  (BCF = 1.016 L/kg wet-wt)

  Estimated Log BAF (lower trophic) =  0.007  (BAF = 1.016 L/kg wet-wt)

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

  Estimated Log BCF (upper trophic) =  0.102  (BCF = 1.264 L/kg wet-wt)

  Estimated Log BAF (upper trophic) =  0.103  (BAF = 1.269 L/kg wet-wt)

Validity criteria fulfilled:
yes
Remarks:
See "Bioaccumulation: aquatic / sediment" endpoint summary for more details.
Conclusions:
From BCF model, BCF resulted to be 70.8 L/kg ww; from Arnot-Gobas model, including biotransformation rate estimates, BCF and BAF resulted to be 0.9585 L/kg ww; from Arnot-Gobas model, assuming a biotransformation rate of zero, BCF and BAF resulted to be 1.264 and 1.269 L/kg ww, respectively.
Executive summary:

The BCF and BAF of the test material were estimated using the software BCFBAF v.3.01, entering the measured log Kow value of 0.54.

From BCF model, BCF resulted to be 70.8 L/kg ww; from Arnot-Gobas model, including biotransformation rate estimates, BCF and BAF resulted to be 0.9585 L/kg ww; from Arnot-Gobas model, assuming a biotransformation rate of zero, BCF and BAF resulted to be 1.264 and 1.269 L/kg ww, respectively.

Description of key information

The potential for bioaccumulation of the substance is low - Estimated BCF equal to 70.8 L/kg whole body w.w.

Key value for chemical safety assessment

BCF (aquatic species):
70.8 L/kg ww

Additional information

The bioaccumulation potential of the substance and other sulfated oils representative structures was assessed using the software BCFBAF v.3.01.

It is concluded that the potential for bioaccumulation of the substance is low (estimated BCF = 70.8 L/kg ww).