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Bioaccumulation: aquatic / sediment

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Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2021
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
Episuite and the BCFBAFWin models are well documented and commonly used QSARs for predicting the bioaccumulation potential of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requirement Guidelines.
Qualifier:
no guideline required
Principles of method if other than guideline:
The BCFBAF program estimates BCF of an organic compound using the compound's log octanol-water partition coefficient (Kow). The measured BCF values used in the model regressions were selected from a quality reviewed BCF database (Arnot and Gobas, 2006). BCFBAF includes estimation of the Biotransformation Rate (kM) in fish and estimation of Bioaccumulation Factor (BAF) by the Arnot-Gobas method (Arnot and Gobas, 2003).
Specific details on test material used for the study:
SMILES: c(cccc1C)(c1)C
Details on sampling:
N/A
Details on preparation of test solutions, spiked fish food or sediment:
N/A
Details on test organisms:
N/A
Hardness:
N/A
Test temperature:
N/A
pH:
N/A
Dissolved oxygen:
N/A
TOC:
N/A
Salinity:
N/A
Conductivity:
N/A
Details on test conditions:
N/A
Nominal and measured concentrations:
N/A
Details on estimation of bioconcentration:
N/A
Key result
Type:
BCF
Value:
60.3 L/kg
Basis:
whole body w.w.
Calculation basis:
other: Regression based estimation
Remarks on result:
other: Result from QSAR
Key result
Type:
BCF
Value:
119.2 L/kg
Basis:
whole body w.w.
Calculation basis:
other: BCF Arno-Gobas method (upper trophic)
Remarks on result:
other: Result from QSAR
Details on kinetic parameters:
N/A
Metabolites:
N/A
Results with reference substance (positive control):
N/A
Details on results:
N/A
Reported statistics:
N/A

N/A

Conclusions:
The estimated BCF based on the Arnot-Gobas method (upper trophic) for this substance is 119.2 L/kg. The structure is considered within the domain of the model as it falls within the parametric *(due to MW and logkow values) and mechanistic domain of the Meylan model (it will be uptaken via passive diffusion).
Executive summary:

The Bioconcentration Factor for this substance has been estimated using the EPISUITE program and based on methodologies developed by Arnot-Gobas et al. (2006). The estimated BCF based on the Arnot-Gobas method (upper trophic) for this substance is 2.076 L/kg.

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2021
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
Episuite and the BCFBAFWin models are well documented and commonly used QSARs for predicting the bioaccumulation potential of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requirement Guidelines.
Qualifier:
no guideline required
Principles of method if other than guideline:
The BCFBAF program estimates BCF of an organic compound using the compound's log octanol-water partition coefficient (Kow). The measured BCF values used in the model regressions were selected from a quality reviewed BCF database (Arnot and Gobas, 2006). BCFBAF includes estimation of the Biotransformation Rate (kM) in fish and estimation of Bioaccumulation Factor (BAF) by the Arnot-Gobas method (Arnot and Gobas, 2003).
Specific details on test material used for the study:
SMILES: c(c(ccc1)C)(c1)C
Details on sampling:
N/A
Details on preparation of test solutions, spiked fish food or sediment:
N/A
Details on test organisms:
N/A
Hardness:
N/A
Test temperature:
N/A
pH:
N/A
Dissolved oxygen:
N/A
TOC:
N/A
Salinity:
N/A
Conductivity:
N/A
Details on test conditions:
N/A
Nominal and measured concentrations:
N/A
Details on estimation of bioconcentration:
N/A
Key result
Type:
BCF
Value:
56.49 L/kg
Basis:
whole body w.w.
Calculation basis:
other: Regression based estimation
Remarks on result:
other: Result from QSAR
Key result
Type:
BCF
Value:
110.7 L/kg
Basis:
whole body w.w.
Calculation basis:
other: BCF Arno-Gobas method (upper trophic)
Remarks on result:
other: Result from QSAR
Details on kinetic parameters:
N/A
Metabolites:
N/A
Results with reference substance (positive control):
N/A
Details on results:
N/A
Reported statistics:
N/A

N/A

Conclusions:
The estimated BCF based on the Arnot-Gobas method (upper trophic) for this substance is 110.7 L/kg. The structure is considered within the domain of the model as it falls within the parametric *(due to MW and logkow values) and mechanistic domain of the Meylan model (it will be uptaken via passive diffusion).
Executive summary:

The Bioconcentration Fator for this substance has been estimated using the EPISUITE program and based on methodologies developed by Arnot-Gobas et al. (2006). The estimated BCF based on the Arnot-Gobas method (upper trophic) for this substance is 110.7 L/kg.

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2021
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
Episuite and the BCFBAFWin models are well documented and commonly used QSARs for predicting the bioaccumulation potential of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requirement Guidelines.
Qualifier:
no guideline required
Principles of method if other than guideline:
The BCFBAF program estimates BCF of an organic compound using the compound's log octanol-water partition coefficient (Kow). The measured BCF values used in the model regressions were selected from a quality reviewed BCF database (Arnot and Gobas, 2006). BCFBAF includes estimation of the Biotransformation Rate (kM) in fish and estimation of Bioaccumulation Factor (BAF) by the Arnot-Gobas method (Arnot and Gobas, 2003).
Specific details on test material used for the study:
SMILES: c(ccc(c1)C)(c1)C
Details on sampling:
N/A
Details on preparation of test solutions, spiked fish food or sediment:
N/A
Details on test organisms:
N/A
Hardness:
N/A
Test temperature:
N/A
pH:
N/A
Dissolved oxygen:
N/A
TOC:
N/A
Salinity:
N/A
Conductivity:
N/A
Nominal and measured concentrations:
N/A
Details on estimation of bioconcentration:
N/A
Key result
Type:
BCF
Value:
55.64 L/kg
Basis:
whole body w.w.
Calculation basis:
other: Regression based estimation
Remarks on result:
other: Result from QSAR
Key result
Type:
BCF
Value:
108.6 L/kg
Basis:
whole body w.w.
Calculation basis:
other: BCF Arno-Gobas method (upper trophic)
Remarks on result:
other: Result from QSAR
Details on kinetic parameters:
N/A
Metabolites:
N/A
Results with reference substance (positive control):
N/A
Details on results:
N/A
Reported statistics:
N/A

N/A

Conclusions:
The estimated BCF based on the Arnot-Gobas method (upper trophic) for this substance is 108.6 L/kg. The structure is considered within the domain of the model as it falls within the parametric *(due to MW and logkow values) and mechanistic domain of the Meylan model (it will be uptaken via passive diffusion).
Executive summary:

The Bioconcentration Fator for this substance has been estimated using the EPISUITE program and based on methodologies developed by Arnot-Gobas et al. (2006). The estimated BCF based on the Arnot-Gobas method (upper trophic) for this substance is 108.6 L/kg.

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2021
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
Episuite and the BCFBAFWin models are well documented and commonly used QSARs for predicting the bioaccumulation potential of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requirement Guidelines.
Qualifier:
no guideline required
Principles of method if other than guideline:
The BCFBAF program estimates BCF of an organic compound using the compound's log octanol-water partition coefficient (Kow). The measured BCF values used in the model regressions were selected from a quality reviewed BCF database (Arnot and Gobas, 2006). BCFBAF includes estimation of the Biotransformation Rate (kM) in fish and estimation of Bioaccumulation Factor (BAF) by the Arnot-Gobas method (Arnot and Gobas, 2003).
Specific details on test material used for the study:
SMILES: Cc1ccccc1C
Details on sampling:
N/A
Details on preparation of test solutions, spiked fish food or sediment:
N/A
Details on test organisms:
N/A
Hardness:
N/A
Test temperature:
N/A
pH:
N/A
Dissolved oxygen:
N/A
TOC:
N/A
Salinity:
N/A
Conductivity:
N/A
Details on test conditions:
N/A
Nominal and measured concentrations:
N/A
Details on estimation of bioconcentration:
N/A
Key result
Type:
BCF
Value:
56.49 L/kg
Basis:
whole body w.w.
Calculation basis:
other: Regression based estimation
Remarks on result:
other: Result from QSAR
Key result
Type:
BCF
Value:
110.7 L/kg
Basis:
whole body w.w.
Calculation basis:
other: BCF Arno-Gobas method (upper trophic)
Remarks on result:
other: Result from QSAR
Details on kinetic parameters:
N/A
Metabolites:
N/A
Results with reference substance (positive control):
N/A
Details on results:
N/A
Reported statistics:
N/A

N/A

Conclusions:
The estimated BCF based on the Arnot-Gobas method (upper trophic) for this substance is 110.7 L/kg. The structure is considered within the domain of the model as it falls within the parametric *(due to MW and logkow values) and mechanistic domain of the Meylan model (it will be uptaken via passive diffusion).
Executive summary:

The Bioconcentration Fator for this substance has been estimated using the EPISUITE program and based on methodologies developed by Arnot-Gobas et al. (2006). The estimated BCF based on the Arnot-Gobas method (upper trophic) for this substance is 110.7 L/kg.

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
experimental study
Adequacy of study:
key study
Study period:
1972
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Non-GLP, non guideline, experimental study, limitations in design and reporting but otherwise adequate for assessment.
Principles of method if other than guideline:
Fish were exposed in artificial streams for 56 days to xylene. Analytical monitoring was used to confirm test concentrations throughout the exposure period and the concentration in the fish fillets.
GLP compliance:
not specified
Specific details on test material used for the study:
Details on properties of test surrogate or analogue material:
No data reported
Radiolabelling:
yes
Details on sampling:
Water samples taken on day 1, 3, 7, 14 and 56. Fish samples taken on day 1, 7 and 56.
Vehicle:
yes
Details on preparation of test solutions, spiked fish food or sediment:
Emulsifying agent at 1.1-1.5%. Control and three test concentrations used in study.
Test organisms (species):
Oncorhynchus mykiss (previous name: Salmo gairdneri)
Details on test organisms:
Supplied from Hotchkiss, Colo., National Fish Hatchery. Fish were 238±53 mm in forked length, weighed 165±8.6 g and were in good condition.
Route of exposure:
aqueous
Test type:
flow-through
Water / sediment media type:
natural water: freshwater
Total exposure / uptake duration:
56 d
Hardness:
No data reported
Test temperature:
48-52°F
pH:
7.9-8.7
Dissolved oxygen:
Continuously at or just below saturation
TOC:
No data reported
Salinity:
Not applicable
Details on test conditions:
Fish were exposed for 56 days in artificial streams 150 feet long with a flow rate 0.5 to 1 ft3/second. The artificial streams had concrete sides and a stream type habitat for fish and endemic invertebrates. Eight fish were exposed at each test concentration.
Nominal and measured concentrations:
Measured concentrations 0.36 (0.09), 0.74 (0.19) and 1.3 (0.13) mg/L. Numbers in brackets are standard deviations.
Reference substance (positive control):
no
Details on estimation of bioconcentration:
Individual fish were analysed separately. BCF were calculated as the concentration in the fish fillets (ppm) divided by the concentration in the water (ppm). The results are presented as a range for each test concentration.
Type:
BCF
Value:
> 5.5 - < 12.2 dimensionless
Basis:
edible fraction
Remarks on result:
other: After 1 day exposure to 0.36mg/L
Remarks:
Conc.in environment / dose:0.36mg/L
Type:
BCF
Value:
> 5.5 - < 20.8 dimensionless
Basis:
edible fraction
Remarks on result:
other: After 7 days exposure to 0.36mg/L
Remarks:
Conc.in environment / dose:0.36mg/L
Type:
BCF
Value:
> 7.2 - < 24.2 dimensionless
Basis:
edible fraction
Remarks on result:
other: After 56 days exposure to 0.36mg/L
Remarks:
Conc.in environment / dose:0.36mg/L
Type:
BCF
Value:
> 5.8 - < 14.9 dimensionless
Basis:
edible fraction
Remarks on result:
other: After 1 day exposure to 0.74mg/L
Remarks:
Conc.in environment / dose:0.74mg/L
Type:
BCF
Value:
> 7.6 - < 21.6 dimensionless
Basis:
edible fraction
Remarks on result:
other: After 7 days exposure to 0.74mg/L
Remarks:
Conc.in environment / dose:0.74mg/L
Key result
Type:
BCF
Value:
> 8.1 - < 25.9 dimensionless
Basis:
edible fraction
Remarks on result:
other: After 56 days exposure to 0.74mg/L
Remarks:
Conc.in environment / dose:0.74mg/L
Type:
BCF
Value:
> 7.7 - < 21.2 dimensionless
Basis:
edible fraction
Remarks on result:
other: After 1 day exposure to 1.3mg/L
Remarks:
Conc.in environment / dose:1.3mg/L
Type:
BCF
Value:
> 4.9 - < 15.7 dimensionless
Basis:
edible fraction
Remarks on result:
other: After 7 days exposure to 1.3mg/L
Remarks:
Conc.in environment / dose:1.3mg/L
Type:
BCF
Value:
> 7.4 - < 18.5 dimensionless
Basis:
edible fraction
Remarks on result:
other: After 56 days exposure to 1.3mg/L
Remarks:
Conc.in environment / dose:1.3mg/L
Details on kinetic parameters:
No data reported
Metabolites:
No data reported
Results with reference substance (positive control):
Not applicable
Details on results:
Study authors reported mean exposure concentrations and the residues in individual fillets after varying exposure lengths. BCF have been calculated from these. Authors state that the analysis of rainbow trout fillets indicated that uptake of xylene was rapid. Detectable residues were measured 1 day after a 2 hour exposure. Analysis of variance of residue data showed no significant difference in residues between 2 and 56 days or between any of the exposure concentrations.
Reported statistics:
No data reported

N/A

Validity criteria fulfilled:
not applicable
Remarks:
non standard test
Conclusions:
Study authors reported mean exposure concentrations and the residues in individual fillets after varying exposure lengths. BCF have been calculated from these. The highest calculated BCF is 25.9. There was no significant difference in residues between any of the test concentrations or over the exposure period of 1-56 days.
Executive summary:

This study predates the OECD guidelines for bioaccumulation studies. Fish were exposed in a flow through system for 56 days with continuous exposure verified by analytical monitoring. We have therefore concluded that this study provides a reliable estimate of the bioaccumulation potential of xylene. No depuration period was included in this test protocol. However, since the reported BCF is low and does not vary signficantly between 1 and 56 days exposure we do not consider that this invalidates the study. This value would not indicate that xylene would meet the criteria for Bioaccumulative in the PBT assessment, nor indicate the potential for chronic effects in the environment in the classification and labelling assessment of this substance.

Description of key information

The highest BCF for edible portions of Salmo gairdneri was 25.9.

Key value for chemical safety assessment

BCF (aquatic species):
25.9 dimensionless

Additional information

A bioaccumulation in fish study is available for Xylene, a constituent of the substance. Walsh et al (1977) conducted a 56 day flow through test, with analytical confirmation of exposure concentrations, to determine the bioaccumulation of xylenes by Salmo gairdneri. After 56 days the concentration of xylene in the edible portions of the fish was measured. By comparing the concentrations measured in the edible portions with the exposure concentrations, we have calculated BCF from the data reported by the authors. The highest BCF was 25.9. As there was no significant difference in the concentrations measured in the edible portions of the fish after 1 or 56 days exposure, nor at the different exposure concentrations, it was concluded that the bioaccumulation is initially rapid but that after this time the amounts bioaccumulated do not increase with exposure duration.

The Bioconcentration Factor for this substance has been estimated using the EPISUITE program and based on methodologies developed by Arnot-Gobas et al. (2006). The estimated BCF based on the Arnot-Gobas method (upper trophic) for this xylene is 110.7 L/kg. The estimated BCF based on the Arnot-Gobas method (upper trophic) for o-xylene, m-xylene and p-xylene are 110.7, 119.2 and, 108.6 L/kg respectively.