Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Currently viewing:

Administrative data

Link to relevant study record(s)

Referenceopen allclose all

Endpoint:
bioaccumulation in aquatic species, other
Type of information:
experimental study
Adequacy of study:
supporting study
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
other: Limited translation of study available via Miti website
Qualifier:
according to guideline
Guideline:
other: Guideline JIS K0102-1981
Deviations:
not specified
GLP compliance:
not specified
Details on sampling:
density analysis of fish analysed at 2,4, 6 and 8 weeks
Test organisms (species):
other: Carp (8 weeks)
Details on test organisms:
visual inspection, abnormal fish removed, obtained from Nakajima fish farm. Feeding stopped preceding day of test.
Route of exposure:
aqueous
Test type:
flow-through
Water / sediment media type:
natural water: freshwater
Total exposure / uptake duration:
8 wk
Test temperature:
25 °C - 24°C
Details on estimation of bioconcentration:
BCF calculation used method JIS Z8401-1961. Calculated from weighted average of each peak from individual constituents of mixture.
Lipid content:
4.7
Type:
BCF
Value:
920 - 3 340 other: no data
Basis:
not specified
Remarks on result:
other: Conc.in environment / dose:50 µg/L
Type:
BCF
Value:
1 210 - 2 700 other: no data
Basis:
not specified
Remarks on result:
other: Conc.in environment / dose:500 µg/L

Limited data available

Validity criteria fulfilled:
not specified
Conclusions:
BCF values have been provided for triisobutylene. These were determined as 1210-2700 at a concentation of 500 µg/L and 920-3340 at a concentation of 50 µg/L.
Executive summary:

This information has come from a MITI study. Limited information is available.


BCF values have been provided for triisobutylene. These were determined as 1210-2700 at a concentation of 500 µg/L and 920-3340 at a concentation of 50 µg/L

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.
Reason / purpose for cross-reference:
(Q)SAR model reporting (QMRF)
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:
144.54 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:
9.54 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 substance is 144.54 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 this substance is 144.54 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.
Reason / purpose for cross-reference:
(Q)SAR model reporting (QMRF)
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.
Specific details on test material used for the study:
UVCB: CAS number: 7756-94-7 Representative SMILES structure: CC(C)CCC(C)CCC(C)=C
Key result
Type:
BCF
Value:
4 265.79 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:
890.4 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 substance is 4265.79 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 prediced using the EPISUITE v4.11 BCFBAF (2017) model, which uses methodology descrived by Arnot-Gobas et al. (2003, 2006, 2008). The predicted BCF for this substance is 4265.79L/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.
Reason / purpose for cross-reference:
(Q)SAR model reporting (QMRF)
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.
Specific details on test material used for the study:
SMILES structure: C=C(CC(C)(C)C)C
Key result
Type:
BCF
Value:
467 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:
225 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 substance is 467 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 this substance is 467 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.
Reason / purpose for cross-reference:
(Q)SAR model reporting (QMRF)
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.
Specific details on test material used for the study:
UVCB: CAS number: 91053-00-8 Representative SMILES structure: CC(C)CCC(C)CCC(C)CC=C(C)C
Key result
Type:
BCF
Value:
5 248 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:
289 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 substance is 5248 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 this substance is 5248 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.
Reason / purpose for cross-reference:
(Q)SAR model reporting (QMRF)
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.
Specific details on test material used for the study:
UVCB: CAS number: 91053-01-9 Representative SMILES structure: CC(C)CCC(C)CCC(C)C
Key result
Type:
BCF
Value:
4 365.1 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:
645.03 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 substance is 4365.1 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 this substance is 4365.1 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.
Reason / purpose for cross-reference:
(Q)SAR model reporting (QMRF)
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.
Specific details on test material used for the study:
UVCB: CAS number: 9003-29-6 Representative SMILES structure: C=C(CC)C(C)C(C)CC(CC)C(C(C)C)
Key result
Type:
BCF
Value:
5 248.07 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:
228.87 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 substance is 5248.07 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 this substance is 5248.07 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.
Reason / purpose for cross-reference:
(Q)SAR model reporting (QMRF)
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.
Specific details on test material used for the study:
UVCB: CAS number: 97280-83-6 Representative SMILES structure: C=C(C)CCCCCCCCC
Key result
Type:
BCF
Value:
223.87 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:
223.65 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 substance is 223.87 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 this substance is 223.87 L/kg (highest value of the Arnot-Gobas (upper trophic with 5% lipid normalisation) and the regression-based estimates).

Description of key information

The predicted BCF values of the studied UVCB/mono-constituents range from 144.54 to 5248.07 L/kg ww, taking into account the highest value of the Arnot-Gobas (upper trophic with 5% lipid normalisation) and the regression-based estimates) of each UVCB/mono-constituent.

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 descrived by Arnot-Gobas et al. (2003, 2006, 2008). The predicted BCF values range from 144.54 to 5248.07 L/kg ww. Of the 7 constituents, 4 have a BCF value of greater than 2000 L/kg ww.

 

A study from MITI (1987) indicated BCF values for triisobutylene of 1210 -2700 at a concentration of 500 µg/L and 920 -3340 at a concentration of 50 µg/L. Limited information was available for this study.