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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

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

Diss Factsheets

Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
Episuite and the BCFBAF 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:
Formerly called BCFWIN, the BCFBAF program estimates fish bioconcentration factor (BCF) and its logarithm using two different methods. The first is the traditional regression based on log KOW plus any applicable correction factors. The second is the Arnot-Gobas method, which calculates BCF from mechanistic first principles. BCFBAF also incorporates prediction of apparent metabolism half-life in fish, and estimates BCF and BAF for three trophic levels. The program is based on methodologies developed by Arnot-Gobas et al. (2003, 2006, 2008). A 5% lipid normalisation has been used for the Arnot-Gobas method BCF values, as recommended in OECD TG 305.
Key result
Type:
BCF
Value:
12 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:
6.91 L/kg
Basis:
whole body w.w.
Calculation basis:
other: BCF Arno-Gobas method (upper trophic) (5% lipid normalisation)
Remarks on result:
other: Result from QSAR
Conclusions:
The predicted BCF for this constituent is 12 L/kg (highest value of the Arnot-Gobas (upper trophic with 5% lipid normalisation) and the regression-based estimates).
Executive summary:

The bioconcentration factor (BCF) value has been predicted using the EPISUITE v4.11 BCFBAF (2017) model, which uses methodology descrived by Arnot-Gobas et al. (2003, 2006, 2008). The predicted BCF for Benzene 12 L/kg ( highest value of the Arnot-Gobas (upper trophic with 5% lipid normalisation) and the regression-based estimates).

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
Episuite and the BCFBAF 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:
Formerly called BCFWIN, the BCFBAF program estimates fish bioconcentration factor (BCF) and its logarithm using two different methods. The first is the traditional regression based on log KOW plus any applicable correction factors. The second is the Arnot-Gobas method, which calculates BCF from mechanistic first principles. BCFBAF also incorporates prediction of apparent metabolism half-life in fish, and estimates BCF and BAF for three trophic levels. The program is based on methodologies developed by Arnot-Gobas et al. (2003, 2006, 2008). A 5% lipid normalisation has been used for the Arnot-Gobas method BCF values, as recommended in OECD TG 305.
Key result
Type:
BCF
Value:
18 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:
11 L/kg
Basis:
whole body w.w.
Calculation basis:
other: BCF Arno-Gobas method (upper trophic) (5% lipid normalisation)
Remarks on result:
other: Result from QSAR
Conclusions:
The predicted BCF for this constituent is 18 L/kg (highest value of the Arnot-Gobas (upper trophic with 5% lipid normalisation) and the regression-based estimates).
Executive summary:

The bioconcentration factor (BCF) value has been predicted using the EPISUITE v4.11 BCFBAF (2017) model, which uses methodology descrived by Arnot-Gobas et al. (2003, 2006, 2008). The predicted BCF for But-1 -ene is 18 L/kg ( highest value of the Arnot-Gobas (upper trophic with 5% lipid normalisation) and the regression-based estimates).

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
Episuite and the BCFBAF 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:
Formerly called BCFWIN, the BCFBAF program estimates fish bioconcentration factor (BCF) and its logarithm using two different methods. The first is the traditional regression based on log KOW plus any applicable correction factors. The second is the Arnot-Gobas method, which calculates BCF from mechanistic first principles. BCFBAF also incorporates prediction of apparent metabolism half-life in fish, and estimates BCF and BAF for three trophic levels. The program is based on methodologies developed by Arnot-Gobas et al. (2003, 2006, 2008). A 5% lipid normalisation has been used for the Arnot-Gobas method BCF values, as recommended in OECD TG 305.
Key result
Type:
BCF
Value:
16 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:
9.4 L/kg
Basis:
whole body w.w.
Calculation basis:
other: BCF Arno-Gobas method (upper trophic) (5% lipid normalisation)
Remarks on result:
other: Result from QSAR
Conclusions:
The predicted BCF for this constituent is 16 L/kg (highest value of the Arnot-Gobas (upper trophic with 5% lipid normalisation) and the regression-based estimates).
Executive summary:

The bioconcentration factor (BCF) value has been predicted using the EPISUITE v4.11 BCFBAF (2017) model, which uses methodology descrived by Arnot-Gobas et al. (2003, 2006, 2008). The predicted BCF for But-2 -ene, cis- is 16 L/kg ( highest value of the Arnot-Gobas (upper trophic with 5% lipid normalisation) and the regression-based estimates).

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
Episuite and the BCFBAF 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:
Formerly called BCFWIN, the BCFBAF program estimates fish bioconcentration factor (BCF) and its logarithm using two different methods. The first is the traditional regression based on log KOW plus any applicable correction factors. The second is the Arnot-Gobas method, which calculates BCF from mechanistic first principles. BCFBAF also incorporates prediction of apparent metabolism half-life in fish, and estimates BCF and BAF for three trophic levels. The program is based on methodologies developed by Arnot-Gobas et al. (2003, 2006, 2008). A 5% lipid normalisation has been used for the Arnot-Gobas method BCF values, as recommended in OECD TG 305.
Key result
Type:
BCF
Value:
16 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:
9.4 L/kg
Basis:
whole body w.w.
Calculation basis:
other: BCF Arno-Gobas method (upper trophic) (5% lipid normalisation)
Remarks on result:
other: Result from QSAR
Conclusions:
The predicted BCF for this constituent is 16 L/kg (highest value of the Arnot-Gobas (upper trophic with 5% lipid normalisation) and the regression-based estimates).
Executive summary:

The bioconcentration factor (BCF) value has been predicted using the EPISUITE v4.11 BCFBAF (2017) model, which uses methodology descrived by Arnot-Gobas et al. (2003, 2006, 2008). The predicted BCF for But-2 -ene, trans- is 16 L/kg ( highest value of the Arnot-Gobas (upper trophic with 5% lipid normalisation) and the regression-based estimates).

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
Episuite and the BCFBAF 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:
Formerly called BCFWIN, the BCFBAF program estimates fish bioconcentration factor (BCF) and its logarithm using two different methods. The first is the traditional regression based on log KOW plus any applicable correction factors. The second is the Arnot-Gobas method, which calculates BCF from mechanistic first principles. BCFBAF also incorporates prediction of apparent metabolism half-life in fish, and estimates BCF and BAF for three trophic levels. The program is based on methodologies developed by Arnot-Gobas et al. (2003, 2006, 2008). A 5% lipid normalisation has been used for the Arnot-Gobas method BCF values, as recommended in OECD TG 305.
Key result
Type:
BCF
Value:
10 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:
4.7 L/kg
Basis:
whole body w.w.
Calculation basis:
other: BCF Arno-Gobas method (upper trophic) (5% lipid normalisation)
Remarks on result:
other: Result from QSAR
Conclusions:
The predicted BCF for this constituent is 10 L/kg (highest value of the Arnot-Gobas (upper trophic with 5% lipid normalisation) and the regression-based estimates).
Executive summary:

The bioconcentration factor (BCF) value has been predicted using the EPISUITE v4.11 BCFBAF (2017) model, which uses methodology descrived by Arnot-Gobas et al. (2003, 2006, 2008). The predicted BCF for Buta-1 ,3 -diene is 10 L/kg ( highest value of the Arnot-Gobas (upper trophic with 5% lipid normalisation) and the regression-based estimates).

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
Episuite and the BCFBAF 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:
Formerly called BCFWIN, the BCFBAF program estimates fish bioconcentration factor (BCF) and its logarithm using two different methods. The first is the traditional regression based on log KOW plus any applicable correction factors. The second is the Arnot-Gobas method, which calculates BCF from mechanistic first principles. BCFBAF also incorporates prediction of apparent metabolism half-life in fish, and estimates BCF and BAF for three trophic levels. The program is based on methodologies developed by Arnot-Gobas et al. (2003, 2006, 2008). A 5% lipid normalisation has been used for the Arnot-Gobas method BCF values, as recommended in OECD TG 305.
Key result
Type:
BCF
Value:
37 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:
29 L/kg
Basis:
whole body w.w.
Calculation basis:
other: BCF Arno-Gobas method (upper trophic) (5% lipid normalisation)
Remarks on result:
other: Result from QSAR
Conclusions:
The predicted BCF for this constituent is 37 L/kg (highest value of the Arnot-Gobas (upper trophic with 5% lipid normalisation) and the regression-based estimates).
Executive summary:

The bioconcentration factor (BCF) value has been predicted using the EPISUITE v4.11 BCFBAF (2017) model, which uses methodology descrived by Arnot-Gobas et al. (2003, 2006, 2008). The predicted BCF for Butane is 37 L/kg ( highest value of the Arnot-Gobas (upper trophic with 5% lipid normalisation) and the regression-based estimates).

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
Episuite and the BCFBAF 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:
Formerly called BCFWIN, the BCFBAF program estimates fish bioconcentration factor (BCF) and its logarithm using two different methods. The first is the traditional regression based on log KOW plus any applicable correction factors. The second is the Arnot-Gobas method, which calculates BCF from mechanistic first principles. BCFBAF also incorporates prediction of apparent metabolism half-life in fish, and estimates BCF and BAF for three trophic levels. The program is based on methodologies developed by Arnot-Gobas et al. (2003, 2006, 2008). A 5% lipid normalisation has been used for the Arnot-Gobas method BCF values, as recommended in OECD TG 305.
Key result
Type:
BCF
Value:
6.9 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:
2.8 L/kg
Basis:
whole body w.w.
Calculation basis:
other: BCF Arno-Gobas method (upper trophic) (5% lipid normalisation)
Remarks on result:
other: Result from QSAR
Conclusions:
The predicted BCF for this constituent is 6.9 L/kg (highest value of the Arnot-Gobas (upper trophic with 5% lipid normalisation) and the regression-based estimates).
Executive summary:

The bioconcentration factor (BCF) value has been predicted using the EPISUITE v4.11 BCFBAF (2017) model, which uses methodology descrived by Arnot-Gobas et al. (2003, 2006, 2008). The predicted BCF for Carbon Monoxide is 6.9 L/kg ( highest value of the Arnot-Gobas (upper trophic with 5% lipid normalisation) and the regression-based estimates).

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
Episuite and the BCFBAF 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:
Formerly called BCFWIN, the BCFBAF program estimates fish bioconcentration factor (BCF) and its logarithm using two different methods. The first is the traditional regression based on log KOW plus any applicable correction factors. The second is the Arnot-Gobas method, which calculates BCF from mechanistic first principles. BCFBAF also incorporates prediction of apparent metabolism half-life in fish, and estimates BCF and BAF for three trophic levels. The program is based on methodologies developed by Arnot-Gobas et al. (2003, 2006, 2008). A 5% lipid normalisation has been used for the Arnot-Gobas method BCF values, as recommended in OECD TG 305.
Key result
Type:
BCF
Value:
7.2 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:
3.2 L/kg
Basis:
whole body w.w.
Calculation basis:
other: BCF Arno-Gobas method (upper trophic) (5% lipid normalisation)
Remarks on result:
other: Result from QSAR
Conclusions:
The predicted BCF for this constituent is 7.2 L/kg (highest value of the Arnot-Gobas (upper trophic with 5% lipid normalisation) and the regression-based estimates).
Executive summary:

The bioconcentration factor (BCF) value has been predicted using the EPISUITE v4.11 BCFBAF (2017) model, which uses methodology descrived by Arnot-Gobas et al. (2003, 2006, 2008). The predicted BCF for Ethane is 7.2 L/kg ( highest value of the Arnot-Gobas (upper trophic with 5% lipid normalisation) and the regression-based estimates).

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
Episuite and the BCFBAF 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:
Formerly called BCFWIN, the BCFBAF program estimates fish bioconcentration factor (BCF) and its logarithm using two different methods. The first is the traditional regression based on log KOW plus any applicable correction factors. The second is the Arnot-Gobas method, which calculates BCF from mechanistic first principles. BCFBAF also incorporates prediction of apparent metabolism half-life in fish, and estimates BCF and BAF for three trophic levels. The program is based on methodologies developed by Arnot-Gobas et al. (2003, 2006, 2008). A 5% lipid normalisation has been used for the Arnot-Gobas method BCF values, as recommended in OECD TG 305.
Key result
Type:
BCF
Value:
2.6 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:
1 L/kg
Basis:
whole body w.w.
Calculation basis:
other: BCF Arno-Gobas method (upper trophic) (5% lipid normalisation)
Remarks on result:
other: Result from QSAR
Conclusions:
The predicted BCF for this constituent is 2.6 L/kg (highest value of the Arnot-Gobas (upper trophic with 5% lipid normalisation) and the regression-based estimates).
Executive summary:

The bioconcentration factor (BCF) value has been predicted using the EPISUITE v4.11 BCFBAF (2017) model, which uses methodology descrived by Arnot-Gobas et al. (2003, 2006, 2008). The predicted BCF for Ethene [aka Ethylene] is 2.6 L/kg ( highest value of the Arnot-Gobas (upper trophic with 5% lipid normalisation) and the regression-based estimates).

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
Episuite and the BCFBAF 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:
Formerly called BCFWIN, the BCFBAF program estimates fish bioconcentration factor (BCF) and its logarithm using two different methods. The first is the traditional regression based on log KOW plus any applicable correction factors. The second is the Arnot-Gobas method, which calculates BCF from mechanistic first principles. BCFBAF also incorporates prediction of apparent metabolism half-life in fish, and estimates BCF and BAF for three trophic levels. The program is based on methodologies developed by Arnot-Gobas et al. (2003, 2006, 2008). A 5% lipid normalisation has been used for the Arnot-Gobas method BCF values, as recommended in OECD TG 305.
Key result
Type:
BCF
Value:
2.4 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:
0.9 L/kg
Basis:
whole body w.w.
Calculation basis:
other: BCF Arno-Gobas method (upper trophic) (5% lipid normalisation)
Remarks on result:
other: Result from QSAR
Conclusions:
The predicted BCF for this constituent is 2.4 L/kg (highest value of the Arnot-Gobas (upper trophic with 5% lipid normalisation) and the regression-based estimates).
Executive summary:

The bioconcentration factor (BCF) value has been predicted using the EPISUITE v4.11 BCFBAF (2017) model, which uses methodology descrived by Arnot-Gobas et al. (2003, 2006, 2008). The predicted BCF for Methane is 2.4 L/kg ( highest value of the Arnot-Gobas (upper trophic with 5% lipid normalisation) and the regression-based estimates).

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
Episuite and the BCFBAF 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:
Formerly called BCFWIN, the BCFBAF program estimates fish bioconcentration factor (BCF) and its logarithm using two different methods. The first is the traditional regression based on log KOW plus any applicable correction factors. The second is the Arnot-Gobas method, which calculates BCF from mechanistic first principles. BCFBAF also incorporates prediction of apparent metabolism half-life in fish, and estimates BCF and BAF for three trophic levels. The program is based on methodologies developed by Arnot-Gobas et al. (2003, 2006, 2008). A 5% lipid normalisation has been used for the Arnot-Gobas method BCF values, as recommended in OECD TG 305.
Key result
Type:
BCF
Value:
6.8 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:
3 L/kg
Basis:
whole body w.w.
Calculation basis:
other: BCF Arno-Gobas method (upper trophic) (5% lipid normalisation)
Remarks on result:
other: Result from QSAR
Conclusions:
The predicted BCF for this constituent is 6.8 L/kg (highest value of the Arnot-Gobas (upper trophic with 5% lipid normalisation) and the regression-based estimates).
Executive summary:

The bioconcentration factor (BCF) value has been predicted using the EPISUITE v4.11 BCFBAF (2017) model, which uses methodology descrived by Arnot-Gobas et al. (2003, 2006, 2008). The predicted BCF for Prop-1 -ene is 6.8 L/kg ( highest value of the Arnot-Gobas (upper trophic with 5% lipid normalisation) and the regression-based estimates).

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
Episuite and the BCFBAF 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:
Formerly called BCFWIN, the BCFBAF program estimates fish bioconcentration factor (BCF) and its logarithm using two different methods. The first is the traditional regression based on log KOW plus any applicable correction factors. The second is the Arnot-Gobas method, which calculates BCF from mechanistic first principles. BCFBAF also incorporates prediction of apparent metabolism half-life in fish, and estimates BCF and BAF for three trophic levels. The program is based on methodologies developed by Arnot-Gobas et al. (2003, 2006, 2008). A 5% lipid normalisation has been used for the Arnot-Gobas method BCF values, as recommended in OECD TG 305.
Key result
Type:
BCF
Value:
16 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:
10 L/kg
Basis:
whole body w.w.
Calculation basis:
other: BCF Arno-Gobas method (upper trophic) (5% lipid normalisation)
Remarks on result:
other: Result from QSAR
Conclusions:
The predicted BCF for this constituent is 16 L/kg (highest value of the Arnot-Gobas (upper trophic with 5% lipid normalisation) and the regression-based estimates).
Executive summary:

The bioconcentration factor (BCF) value has been predicted using the EPISUITE v4.11 BCFBAF (2017) model, which uses methodology descrived by Arnot-Gobas et al. (2003, 2006, 2008). The predicted BCF for Prop-1 -ene, 2 -methyl- is 16 L/kg ( highest value of the Arnot-Gobas (upper trophic with 5% lipid normalisation) and the regression-based estimates).

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
Episuite and the BCFBAF 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:
Formerly called BCFWIN, the BCFBAF program estimates fish bioconcentration factor (BCF) and its logarithm using two different methods. The first is the traditional regression based on log KOW plus any applicable correction factors. The second is the Arnot-Gobas method, which calculates BCF from mechanistic first principles. BCFBAF also incorporates prediction of apparent metabolism half-life in fish, and estimates BCF and BAF for three trophic levels. The program is based on methodologies developed by Arnot-Gobas et al. (2003, 2006, 2008). A 5% lipid normalisation has been used for the Arnot-Gobas method BCF values, as recommended in OECD TG 305.
Key result
Type:
BCF
Value:
17 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:
10 L/kg
Basis:
whole body w.w.
Calculation basis:
other: BCF Arno-Gobas method (upper trophic) (5% lipid normalisation)
Remarks on result:
other: Result from QSAR
Conclusions:
The predicted BCF for this constituent is 17 L/kg (highest value of the Arnot-Gobas (upper trophic with 5% lipid normalisation) and the regression-based estimates).
Executive summary:

The bioconcentration factor (BCF) value has been predicted using the EPISUITE v4.11 BCFBAF (2017) model, which uses methodology descrived by Arnot-Gobas et al. (2003, 2006, 2008). The predicted BCF for Propane is 17 L/kg ( highest value of the Arnot-Gobas (upper trophic with 5% lipid normalisation) and the regression-based estimates).

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
Episuite and the BCFBAF 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:
Formerly called BCFWIN, the BCFBAF program estimates fish bioconcentration factor (BCF) and its logarithm using two different methods. The first is the traditional regression based on log KOW plus any applicable correction factors. The second is the Arnot-Gobas method, which calculates BCF from mechanistic first principles. BCFBAF also incorporates prediction of apparent metabolism half-life in fish, and estimates BCF and BAF for three trophic levels. The program is based on methodologies developed by Arnot-Gobas et al. (2003, 2006, 2008). A 5% lipid normalisation has been used for the Arnot-Gobas method BCF values, as recommended in OECD TG 305.
Key result
Type:
BCF
Value:
31 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:
22 L/kg
Basis:
whole body w.w.
Calculation basis:
other: BCF Arno-Gobas method (upper trophic) (5% lipid normalisation)
Remarks on result:
other: Result from QSAR
Conclusions:
The predicted BCF for this constituent is 31 L/kg (highest value of the Arnot-Gobas (upper trophic with 5% lipid normalisation) and the regression-based estimates).
Executive summary:

The bioconcentration factor (BCF) value has been predicted using the EPISUITE v4.11 BCFBAF (2017) model, which uses methodology descrived by Arnot-Gobas et al. (2003, 2006, 2008). The predicted BCF for Propane, 2 -methyl- is 31 L/kg ( highest value of the Arnot-Gobas (upper trophic with 5% lipid normalisation) and the regression-based estimates).

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
Episuite and the BCFBAF 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:
Formerly called BCFWIN, the BCFBAF program estimates fish bioconcentration factor (BCF) and its logarithm using two different methods. The first is the traditional regression based on log KOW plus any applicable correction factors. The second is the Arnot-Gobas method, which calculates BCF from mechanistic first principles. BCFBAF also incorporates prediction of apparent metabolism half-life in fish, and estimates BCF and BAF for three trophic levels. The program is based on methodologies developed by Arnot-Gobas et al. (2003, 2006, 2008). A 5% lipid normalisation has been used for the Arnot-Gobas method BCF values, as recommended in OECD TG 305.
Key result
Type:
BCF
Value:
80 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:
69 L/kg
Basis:
whole body w.w.
Calculation basis:
other: BCF Arno-Gobas method (upper trophic) (5% lipid normalisation)
Remarks on result:
other: Result from QSAR
Conclusions:
The predicted BCF for this constituent is 80 L/kg (highest value of the Arnot-Gobas (upper trophic with 5% lipid normalisation) and the regression-based estimates).
Executive summary:

The bioconcentration factor (BCF) value has been predicted using the EPISUITE v4.11 BCFBAF (2017) model, which uses methodology descrived by Arnot-Gobas et al. (2003, 2006, 2008). The predicted BCF for Pentane is 80 L/kg ( highest value of the Arnot-Gobas (upper trophic with 5% lipid normalisation) and the regression-based estimates).

Description of key information

BCF have been predicted for all the representative costituents. The predicted BCF values range from 0.9 to 80 L/kg ww. Of the 15 constituents, no one has a BCF value of greater than 2000 L/kg ww. It is not feasible to perform simulation tests on complex, volatile UVCBs.

Key value for chemical safety assessment

Additional information

The bioconcentration factor (BCF) values of representative constituents of this category has been predicted using the EPISUITE v4.11 BCFBAF (2017) model, which uses methodology described by Arnot-Gobas et al. (2003, 2006, 2008). The predicted BCF values range from 0.9 to 80 L/kg ww. Of the 15 constituents, no one has a BCF value of greater than 2000 L/kg ww.

Constituent Name CAS No. BCF Upper Trophic Arnot Gobas (5% Lipid normalisation) (L/Kg ww)  BCF Regression model (L/Kg ww)
Benzene 000071-43-2 6.91 12
But-1-ene 000106-98-9 11 18
But-2-ene, cis- 000590-18-1 9.4 16
But-2-ene, trans- 000624-64-6 9.4 16
Buta-1,3-diene  000106-99-0 4.7 10
Butane 000106-97-8 29 37
Carbon Monoxide 000630-08-0 2.8 6.9
Ethane 000074-84-0 3.2 7.2
Ethene  [aka Ethylene] 000074-85-1 1.0 2.6
Methane 000074-82-8 0.9 2.4
Pentane 000109-66-0 69 80
Prop-1-ene 000115-07-1 3.0 6.8
Prop-1-ene, 2-methyl- 000115-11-7 10 16
Propane 000074-98-6 10 17
Propane, 2-methyl- 000075-28-5 22 31