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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
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Validated QSAR model.
Reason / purpose:
reference to same study
Qualifier:
according to
Guideline:
other: REACH Guidance on QSARs R.6
GLP compliance:
no
Test organisms (species):
other: Fish
Route of exposure:
other: aqueous and dietary
Test type:
other: calculation
Water / sediment media type:
natural water: freshwater
Details on test conditions:
For further detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables" and attached model background information in "Overall remarks, attachments".
Details on estimation of bioconcentration:
BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF v3.01
- Result based on calculated log Pow of: 2.41 (estimated, KOWWIN v.1.68)
Type:
BCF
Value:
10.18 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas including biotransformation, upper trophic, including biotransformation rate
Type:
BAF
Value:
10.18 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas including biotransformation, upper trophic, including biotransformation rate
Details on results:
For detailed description on on the prediction see "Any other information on results".

Summary Results:

Log BCF (regression-based estimate): 1.26 (BCF = 18 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.0458 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.01 (BAF = 10.2 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 | 4 | Aliphatic alcohol [-OH]                                                                 | -0.0616 | -0.2462

Frag | 2 | Aliphatic ether [C-O-C]                                                                 | -0.0232 | -0.0465

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

Frag | 11 | -CH2- [linear]                                                                                 | 0.0242 | 0.2661

Frag | 5 | -CH - [cyclic]                                                                                    | 0.0126 | 0.0630

L Kow| * | Log Kow =  2.41 (KowWin estimate)                                         | 0.3073 | 0.7398

MolWt| * | Molecular Weight Parameter                                                          |        | -0.8577

Const| * | Equation Constant                                                                               |        | -1.5371

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

RESULT  |       LOG Bio Half-Life (days)                                                                   |        | -1.3393

RESULT  |           Bio Half-Life (days)                                                                      |        | 0.04578

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

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

 

Biotransformation Rate Constant:

kM (Rate Constant): 15.14 /day (10 gram fish)

kM (Rate Constant): 8.514 /day (100 gram fish)

kM (Rate Constant): 4.788 /day (1 kg fish)

kM (Rate Constant): 2.692 /day (10 kg fish)

 

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

Estimated Log BCF (upper trophic) = 1.008 (BCF = 10.18 L/kg wet-wt)

Estimated Log BAF (upper trophic) = 1.008 (BAF = 10.18 L/kg wet-wt)

Estimated Log BCF (mid trophic)  = 1.005 (BCF = 10.11 L/kg wet-wt)

Estimated Log BAF (mid trophic)  = 1.005 (BAF = 10.11 L/kg wet-wt)

Estimated Log BCF (lower trophic) = 0.993 (BCF = 9.837 L/kg wet-wt)

Estimated Log BAF (lower trophic) = 0.993 (BAF = 9.839 L/kg wet-wt)

 

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

Estimated Log BCF (upper trophic) = 1.450 (BCF = 28.18 L/kg wet-wt)

Estimated Log BAF (upper trophic) = 1.469 (BAF = 29.41 L/kg wet-wt)

Conclusions:
The results have to be treated with caution as the substance does not completely fit into the applicability domain of the model as the maximum fragment number for aliphatic alcohols [-OH]  is exceeded by one unit.
Endpoint:
bioaccumulation: aquatic / sediment
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Validated QSAR model.
Reason / purpose:
reference to same study
Qualifier:
according to
Guideline:
other: REACH Guidance on QSARs R.6
GLP compliance:
no
Test organisms (species):
other: Fish
Route of exposure:
other: aqueous and dietary
Test type:
other: calculation
Water / sediment media type:
natural water: freshwater
Details on test conditions:
For further detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables" and attached model background information in "Overall remarks, attachments".
Details on estimation of bioconcentration:
BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF v3.01
- Result based on calculated log Pow of: -0.09 (estimated, KOWWIN v.1.68)
Type:
BCF
Value:
0.909 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas including biotransformation, upper trophic, including biotransformation rate
Type:
BAF
Value:
0.909 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas including biotransformation, upper trophic, including biotransformation rate
Details on results:
For detailed description on on the prediction see "Any other information on results".

Summary Results:

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

Biotransformation Half-Life (days) : 0.00241 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): -0.04 (BAF = 0.909 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 | 7 | Aliphatic alcohol [-OH]                   | -0.0616 | -0.4309

Frag | 2 | Aliphatic ether [C-O-C]                   | -0.0232 | -0.0465

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

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

Frag | 10 | -CH - [cyclic]                            | 0.0126 | 0.1260

L Kow| * | Log Kow = -0.09 (KowWin estimate)         | 0.3073 | -0.0264

MolWt| * | Molecular Weight Parameter                 |        | -1.2734

Const| * | Equation Constant                          |        | -1.5371

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

RESULT  |       LOG Bio Half-Life (days)            |        | -2.6187

RESULT  |           Bio Half-Life (days)            |        |0.002406

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) = -0.042 (BCF = 0.9088 L/kg wet-wt)

Estimated Log BAF (upper trophic) = -0.042 (BAF = 0.9088 L/kg wet-wt)

Estimated Log BCF (mid trophic)  = -0.022 (BCF = 0.9495 L/kg wet-wt)

Estimated Log BAF (mid trophic)  = -0.022 (BAF = 0.9495 L/kg wet-wt)

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

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

 

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

Estimated Log BCF (upper trophic) = -0.008 (BCF = 0.9808 L/kg wet-wt)

Estimated Log BAF (upper trophic) = -0.008 (BAF = 0.9819 L/kg wet-wt)

Conclusions:
The results have to be treated with caution as the substance does not completely fit into the applicability domain of the model as the maximum fragment number for aliphatic alcohols [-OH]  is exceeded by four units.
Endpoint:
bioaccumulation: aquatic / sediment
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Validated QSAR model.
Reason / purpose:
reference to same study
Qualifier:
according to
Guideline:
other: REACH Guidance on QSARs R.6
GLP compliance:
no
Test organisms (species):
other: Fish
Route of exposure:
other: aqueous and dietary
Test type:
other: calculation
Water / sediment media type:
natural water: freshwater
Details on test conditions:
For further detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables" and attached model background information in "Overall remarks, attachments".
Details on estimation of bioconcentration:
BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF v3.01
- Result based on calculated log Pow of: -2.58 (estimated, KOWWIN v.1.68)
Type:
BCF
Value:
0.893 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas including biotransformation, upper trophic, including biotransformation rate
Type:
BAF
Value:
0.893 L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas including biotransformation, upper trophic, including biotransformation rate
Details on results:
For detailed description on on the prediction see "Any other information on results".

Summary Results:

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

Biotransformation Half-Life (days) : 0.000126 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): -0.05 (BAF = 0.893 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 | 10 | Aliphatic alcohol [-OH]                   | -0.0616 | -0.6156

Frag | 2 | Aliphatic ether [C-O-C]                  | -0.0232 | -0.0465

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

Frag | 13 | -CH2- [linear]                            | 0.0242 | 0.3144

Frag | 15 | -CH - [cyclic]                           | 0.0126 | 0.1891

L Kow| * | Log Kow = -2.58 (KowWin estimate)         | 0.3073 | -0.7925

MolWt| * | Molecular Weight Parameter                 |        | -1.6892

Const| * | Equation Constant                          |        | -1.5371

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

RESULT  |       LOG Bio Half-Life (days)             |        | -3.8982

RESULT  |           Bio Half-Life (days)             |        |0.0001264

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) = -0.049 (BCF = 0.8931 L/kg wet-wt)

Estimated Log BAF (upper trophic) = -0.049 (BAF = 0.8931 L/kg wet-wt)

Estimated Log BCF (mid trophic)  = -0.031 (BCF = 0.9316 L/kg wet-wt)

Estimated Log BAF (mid trophic)  = -0.031 (BAF = 0.9316 L/kg wet-wt)

Estimated Log BCF (lower trophic) = -0.027 (BCF = 0.9403 L/kg wet-wt)

Estimated Log BAF (lower trophic) = -0.027 (BAF = 0.9403 L/kg wet-wt)

 

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

Estimated Log BCF (upper trophic) = -0.049 (BCF = 0.8933 L/kg wet-wt)

Estimated Log BAF (upper trophic) = -0.049 (BAF = 0.8933 L/kg wet-wt)

Conclusions:
The results have to be treated with caution as the substance does not fit into the applicability domain of the model (see remarks on results for further information).

Description of key information

BCF: 0.8931 to 10.18 L/kg (BCFBAF v3.01, EPI Suite)

Key value for chemical safety assessment

Additional information

No experimental studies investigating the bioaccumulation potential of D-Glucopyranose, oligomeric, undecyl glycoside (CAS 98283 -67-1) are available. According to column 2 of Annex IX REACH Regulation 1907/2006, studies on the accumulation in aquatic species do not need be conducted as the substance has a log Kow of ≤ 3 and therefore a low potential for bioaccumulation is expected.

The latter is also supported by the low BCF (bioconcentration factor) values of the substance, estimated with a reliable QSAR model (BCFBAF v3.01, EPI Suite). Using the Arnot-Gobas method, including biotransformation, BCF values of 0.8931 to 10.18 L/kg were calculated for the three main constituents (Adaktylou, 2016). An exclusion of biotransformation resulted in higher BCF values of 0.8933 - 28.18 L/kg, indicating that extensive metabolism occurs and significantly reduces the bioaccumulation potential in a short period of time. The QSAR estimated biological half-lives are between 0.000126 and 0.0458 d. The BCF values are below 2000, indicating a low potential for bioaccumulation. However, two of the three main constituents do not fit completely in the applicability domain of the model and calculated results have to be considered with caution. For more details see remarks on results in the respective endpoint entries.

Furthermore, the substance can be digested by common metabolic pathways, which enhances the assumption of no bioaccumulation in organisms. For a detailed review on metabolism of the substance, please refer to the toxicokinetics statement in IUCLID section 7.1.

Consequently, it can be concluded that D-Glucopyranose, oligomeric, undecyl glycoside (CAS 98283-67-1) has a low potential for bioaccumulation.