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Environmental fate & pathways

Biodegradation in water: screening tests

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Endpoint:
biodegradation in water: ready biodegradability
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Non GLP, QSAR calculation, acceptable with restrictions.
Justification for type of information:
Episuite and the BIOWIN models are well documented and commonly used QSARs for predicting the biodegradation 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)
Principles of method if other than guideline:
BIOWIN v4.1 in EPISuite 4.1 (2017). The Biodegradation Probability Program (Biowin) estimates the probability for the rapid aerobic biodegradation of an organic chemical in the presence of mixed populations of environmental microorganisms. As recommended in the ECHA guidance R.7b, BIOWIN 2, 3, 5 and 6 were used to predict the ready biodegradability of constituents of the category:

BIOWIN 2 =  nonlinear probability model
BIOWIN 3  =  expert survey ultimate biodegradation model
BIOWIN 5  =  MITI linear model
BIOWIN 6  =  MITI nonlinear model

Biodegradability estimates are based upon fragment constants that were developed using multiple linear or non-linear regression analyses, depending on the model. BIOWIN 2 is intended to convey a general indication of biodegradability under aerobic conditions, and not for any particular medium (Howard et al., 1992). BIOWIN 3 yield estimates for the time required to achieve complete ultimate and primary biodegradation in a typical or "evaluative" aquatic environment (Boethling et al., 1994). BIOWIN 5 and 6 are predictive models for assessing a compound’s biodegradability in the Japanese MITI (Ministry of International Trade and Industry) ready biodegradation test; i.e. OECD 301C (Tunkel et al., 2000).

The use of QSAR estimates to predict the biodegradability of hydrocarbons are included in the training sets of the BIOWIN. The databases were created using experimental biodegradation data for compounds found in crude oil and its products, with biodegradation references obtained for each of these compounds, mainly from the BIOLOG and DATALOG files of EFDB, TOXLINE and American Chemical Society Chemical Abstracts as well as literature searches.
GLP compliance:
no
Specific details on test material used for the study:
UVCB: CAS number: 42278-27-3 Representative SMILES structure: C=C(C)CCC(C)CCC(C)CCC(C)CCC(C)C
Oxygen conditions:
aerobic
Inoculum or test system:
not specified
Details on inoculum:
Not applicable
Based on:
other: QSAR calculation
Parameter followed for biodegradation estimation:
other: QSAR calculation
Details on study design:
Not applicable
Preliminary study:
Not applicable
Parameter:
probability of ready biodegradability (QSAR/QSPR)
Remarks:
BIOWIN 2
Value:
0.274
Remarks on result:
other: Result from QSAR prediction
Parameter:
calculated rating of total degradation time (QSAR/QSPR)
Remarks:
BIOWIN 3
Value:
2.58
Remarks on result:
other: Result from QSAR prediction
Parameter:
probability of ready biodegradability (QSAR/QSPR)
Remarks:
BIOWIN 5
Value:
0.285
Remarks on result:
other: Result from QSAR prediction
Parameter:
probability of ready biodegradability (QSAR/QSPR)
Remarks:
BIOWIN 6
Value:
0.218
Remarks on result:
other: Result from QSAR prediction
Details on results:
BIOWIN 2, 5, and 6 Result Classification: A probability greater than or equal to 0.5 indicates “Biodegrades Fast” and a probability less than 0.5 indicates “Does NOT Biodegrade Fast”
BIOWIN 3 Result Classification (primary and ultimate): 5.00 – hours, 4.00 – days, 3.00 - weeks, 2.00 - months, 1.00 - longer. A probability greater than or equal to 2.75 indicates "Biodegrades Fast".
Results with reference substance:
Not applicable
Validity criteria fulfilled:
not applicable
Conclusions:
BIOWIN models 2, 3, 5 and 6 predict that this substance is not biodegradable.
Executive summary:

The ready biodegradability of representative constituents of this substance has been predicted using the EPISUITE v4.11 BIOWIN models (2017), which use methodology described by Howard et al. (1992), Boethling et al. (1994) and Tunkel et al. (2000). BIOWIN models 2, 3, 5 and 6 predict that this substance is not biodegradable.

Endpoint:
biodegradation in water: ready biodegradability
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Non GLP, QSAR calculation, acceptable with restrictions.
Justification for type of information:
Episuite and the BIOWIN models are well documented and commonly used QSARs for predicting the biodegradation 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)
Principles of method if other than guideline:
BIOWIN v4.1 in EPISuite 4.1 (2017). The Biodegradation Probability Program (Biowin) estimates the probability for the rapid aerobic biodegradation of an organic chemical in the presence of mixed populations of environmental microorganisms. As recommended in the ECHA guidance R.7b, BIOWIN 2, 3, 5 and 6 were used to predict the ready biodegradability of constituents of the category:

BIOWIN 2 =  nonlinear probability model
BIOWIN 3  =  expert survey ultimate biodegradation model
BIOWIN 5  =  MITI linear model
BIOWIN 6  =  MITI nonlinear model

Biodegradability estimates are based upon fragment constants that were developed using multiple linear or non-linear regression analyses, depending on the model. BIOWIN 2 is intended to convey a general indication of biodegradability under aerobic conditions, and not for any particular medium (Howard et al., 1992). BIOWIN 3 yield estimates for the time required to achieve complete ultimate and primary biodegradation in a typical or "evaluative" aquatic environment (Boethling et al., 1994). BIOWIN 5 and 6 are predictive models for assessing a compound’s biodegradability in the Japanese MITI (Ministry of International Trade and Industry) ready biodegradation test; i.e. OECD 301C (Tunkel et al., 2000).

The use of QSAR estimates to predict the biodegradability of hydrocarbons are included in the training sets of the BIOWIN. The databases were created using experimental biodegradation data for compounds found in crude oil and its products, with biodegradation references obtained for each of these compounds, mainly from the BIOLOG and DATALOG files of EFDB, TOXLINE and American Chemical Society Chemical Abstracts as well as literature searches.
GLP compliance:
no
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
Oxygen conditions:
aerobic
Inoculum or test system:
not specified
Details on inoculum:
Not applicable
Based on:
other: QSAR calculation
Parameter followed for biodegradation estimation:
other: QSAR calculation
Details on study design:
Not applicable
Preliminary study:
Not applicable
Parameter:
probability of ready biodegradability (QSAR/QSPR)
Remarks:
BIOWIN 2
Value:
0.65
Remarks on result:
other: Result from QSAR prediction
Parameter:
calculated rating of total degradation time (QSAR/QSPR)
Remarks:
BIOWIN 3
Value:
2.83
Remarks on result:
other: Result from QSAR prediction
Parameter:
probability of ready biodegradability (QSAR/QSPR)
Remarks:
BIOWIN 5
Value:
0.409
Remarks on result:
other: Result from QSAR prediction
Parameter:
probability of ready biodegradability (QSAR/QSPR)
Remarks:
BIOWIN 6
Value:
0.462
Remarks on result:
other: Result from QSAR prediction
Details on results:
BIOWIN 2, 5, and 6 Result Classification: A probability greater than or equal to 0.5 indicates “Biodegrades Fast” and a probability less than 0.5 indicates “Does NOT Biodegrade Fast”
BIOWIN 3 Result Classification (primary and ultimate): 5.00 – hours, 4.00 – days, 3.00 - weeks, 2.00 - months, 1.00 - longer. A probability greater than or equal to 2.75 indicates "Biodegrades Fast".
Results with reference substance:
Not applicable
Validity criteria fulfilled:
not applicable
Conclusions:
BIOWIN models 2 and 3 predict that this substance is biodegradable and BIOWIN models 5 and 6 predict that this substance is not biodegradable.
Executive summary:

The ready biodegradability of representative constituents of this substance has been predicted using the EPISUITE v4.11 BIOWIN models (2017), which use methodology described by Howard et al. (1992), Boethling et al. (1994) and Tunkel et al. (2000). BIOWIN models 2 and 3 predict that this substance is biodegradable and BIOWIN models 5 and 6 predict that this substance is not biodegradable.

Endpoint:
biodegradation in water: ready biodegradability
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Non GLP, QSAR calculation, acceptable with restrictions.
Justification for type of information:
Episuite and the BIOWIN models are well documented and commonly used QSARs for predicting the biodegradation 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)
Principles of method if other than guideline:
BIOWIN v4.1 in EPISuite 4.1 (2017). The Biodegradation Probability Program (Biowin) estimates the probability for the rapid aerobic biodegradation of an organic chemical in the presence of mixed populations of environmental microorganisms. As recommended in the ECHA guidance R.7b, BIOWIN 2, 3, 5 and 6 were used to predict the ready biodegradability of constituents of the category:

BIOWIN 2 =  nonlinear probability model
BIOWIN 3  =  expert survey ultimate biodegradation model
BIOWIN 5  =  MITI linear model
BIOWIN 6  =  MITI nonlinear model

Biodegradability estimates are based upon fragment constants that were developed using multiple linear or non-linear regression analyses, depending on the model. BIOWIN 2 is intended to convey a general indication of biodegradability under aerobic conditions, and not for any particular medium (Howard et al., 1992). BIOWIN 3 yield estimates for the time required to achieve complete ultimate and primary biodegradation in a typical or "evaluative" aquatic environment (Boethling et al., 1994). BIOWIN 5 and 6 are predictive models for assessing a compound’s biodegradability in the Japanese MITI (Ministry of International Trade and Industry) ready biodegradation test; i.e. OECD 301C (Tunkel et al., 2000).

The use of QSAR estimates to predict the biodegradability of hydrocarbons are included in the training sets of the BIOWIN. The databases were created using experimental biodegradation data for compounds found in crude oil and its products, with biodegradation references obtained for each of these compounds, mainly from the BIOLOG and DATALOG files of EFDB, TOXLINE and American Chemical Society Chemical Abstracts as well as literature searches.
GLP compliance:
no
Specific details on test material used for the study:
SMILES structure: C=C(CC(C)(C)C)C
Oxygen conditions:
aerobic
Inoculum or test system:
not specified
Details on inoculum:
Not applicable
Based on:
other: QSAR calculation
Parameter followed for biodegradation estimation:
other: QSAR calculation
Details on study design:
Not applicable
Preliminary study:
Not applicable
Parameter:
probability of ready biodegradability (QSAR/QSPR)
Remarks:
BIOWIN 2
Value:
0.42
Remarks on result:
other: Result from QSAR prediction
Parameter:
calculated rating of total degradation time (QSAR/QSPR)
Remarks:
BIOWIN 3
Value:
2.74
Remarks on result:
other: Result from QSAR prediction
Parameter:
probability of ready biodegradability (QSAR/QSPR)
Remarks:
BIOWIN 5
Value:
0.43
Remarks on result:
other: Result from QSAR prediction
Parameter:
probability of ready biodegradability (QSAR/QSPR)
Remarks:
BIOWIN 6
Value:
0.34
Remarks on result:
other: Result from QSAR prediction
Details on results:
BIOWIN 2, 5, and 6 Result Classification: A probability greater than or equal to 0.5 indicates “Biodegrades Fast” and a probability less than 0.5 indicates “Does NOT Biodegrade Fast”
BIOWIN 3 Result Classification (primary and ultimate): 5.00 – hours, 4.00 – days, 3.00 - weeks, 2.00 - months, 1.00 - longer. A probability greater than or equal to 2.75 indicates "Biodegrades Fast".
Results with reference substance:
Not applicable
Validity criteria fulfilled:
not applicable
Conclusions:
BIOWIN models 2, 3, 5 and 6 predict that this substance is not biodegradable.
Executive summary:

The ready biodegradability of representative constituents of this substance has been predicted using the EPISUITE v4.11 BIOWIN models (2017), which use methodology described by Howard et al. (1992), Boethling et al. (1994) and Tunkel et al. (2000).BIOWIN models 2, 3, 5 and 6 predict that this substance is not biodegradable.

Endpoint:
biodegradation in water: ready biodegradability
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Non GLP, QSAR calculation, acceptable with restrictions.
Justification for type of information:
Episuite and the BIOWIN models are well documented and commonly used QSARs for predicting the biodegradation 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)
Principles of method if other than guideline:
BIOWIN v4.1 in EPISuite 4.1 (2017). The Biodegradation Probability Program (Biowin) estimates the probability for the rapid aerobic biodegradation of an organic chemical in the presence of mixed populations of environmental microorganisms. As recommended in the ECHA guidance R.7b, BIOWIN 2, 3, 5 and 6 were used to predict the ready biodegradability of constituents of the category:

BIOWIN 2 =  nonlinear probability model
BIOWIN 3  =  expert survey ultimate biodegradation model
BIOWIN 5  =  MITI linear model
BIOWIN 6  =  MITI nonlinear model

Biodegradability estimates are based upon fragment constants that were developed using multiple linear or non-linear regression analyses, depending on the model. BIOWIN 2 is intended to convey a general indication of biodegradability under aerobic conditions, and not for any particular medium (Howard et al., 1992). BIOWIN 3 yield estimates for the time required to achieve complete ultimate and primary biodegradation in a typical or "evaluative" aquatic environment (Boethling et al., 1994). BIOWIN 5 and 6 are predictive models for assessing a compound’s biodegradability in the Japanese MITI (Ministry of International Trade and Industry) ready biodegradation test; i.e. OECD 301C (Tunkel et al., 2000).

The use of QSAR estimates to predict the biodegradability of hydrocarbons are included in the training sets of the BIOWIN. The databases were created using experimental biodegradation data for compounds found in crude oil and its products, with biodegradation references obtained for each of these compounds, mainly from the BIOLOG and DATALOG files of EFDB, TOXLINE and American Chemical Society Chemical Abstracts as well as literature searches.
GLP compliance:
no
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
Oxygen conditions:
aerobic
Inoculum or test system:
not specified
Details on inoculum:
Not applicable
Based on:
other: QSAR calculation
Parameter followed for biodegradation estimation:
other: QSAR calculation
Details on study design:
Not applicable
Preliminary study:
Not applicable
Parameter:
probability of ready biodegradability (QSAR/QSPR)
Remarks:
BIOWIN 2
Value:
0.46
Remarks on result:
other: Result from QSAR prediction
Parameter:
calculated rating of total degradation time (QSAR/QSPR)
Remarks:
BIOWIN 3
Value:
2.7
Remarks on result:
other: Result from QSAR prediction
Parameter:
probability of ready biodegradability (QSAR/QSPR)
Remarks:
BIOWIN 5
Value:
0.37
Remarks on result:
other: Result from QSAR prediction
Parameter:
probability of ready biodegradability (QSAR/QSPR)
Remarks:
BIOWIN 6
Value:
0.35
St. dev.:
0.35
Remarks on result:
other: Result from QSAR prediction
Details on results:
BIOWIN 2, 5, and 6 Result Classification: A probability greater than or equal to 0.5 indicates “Biodegrades Fast” and a probability less than 0.5 indicates “Does NOT Biodegrade Fast”
BIOWIN 3 Result Classification (primary and ultimate): 5.00 – hours, 4.00 – days, 3.00 - weeks, 2.00 - months, 1.00 - longer. A probability greater than or equal to 2.75 indicates "Biodegrades Fast".
Results with reference substance:
Not applicable
Validity criteria fulfilled:
not applicable
Conclusions:
BIOWIN models 2, 3, 5 and 6 predict that this substance is not biodegradable.
Executive summary:

The ready biodegradability of representative constituents of this substance has been predicted using the EPISUITE v4.11 BIOWIN models (2017), which use methodology described by Howard et al. (1992), Boethling et al. (1994) and Tunkel et al. (2000).BIOWIN models 2, 3, 5 and 6 predict that this substance is not biodegradable.

Endpoint:
biodegradation in water: ready biodegradability
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Non GLP, QSAR calculation, acceptable with restrictions.
Justification for type of information:
Episuite and the BIOWIN models are well documented and commonly used QSARs for predicting the biodegradation 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)
Principles of method if other than guideline:
BIOWIN v4.1 in EPISuite 4.1 (2017). The Biodegradation Probability Program (Biowin) estimates the probability for the rapid aerobic biodegradation of an organic chemical in the presence of mixed populations of environmental microorganisms. As recommended in the ECHA guidance R.7b, BIOWIN 2, 3, 5 and 6 were used to predict the ready biodegradability of constituents of the category:

BIOWIN 2 =  nonlinear probability model
BIOWIN 3  =  expert survey ultimate biodegradation model
BIOWIN 5  =  MITI linear model
BIOWIN 6  =  MITI nonlinear model

Biodegradability estimates are based upon fragment constants that were developed using multiple linear or non-linear regression analyses, depending on the model. BIOWIN 2 is intended to convey a general indication of biodegradability under aerobic conditions, and not for any particular medium (Howard et al., 1992). BIOWIN 3 yield estimates for the time required to achieve complete ultimate and primary biodegradation in a typical or "evaluative" aquatic environment (Boethling et al., 1994). BIOWIN 5 and 6 are predictive models for assessing a compound’s biodegradability in the Japanese MITI (Ministry of International Trade and Industry) ready biodegradation test; i.e. OECD 301C (Tunkel et al., 2000).

The use of QSAR estimates to predict the biodegradability of hydrocarbons are included in the training sets of the BIOWIN. The databases were created using experimental biodegradation data for compounds found in crude oil and its products, with biodegradation references obtained for each of these compounds, mainly from the BIOLOG and DATALOG files of EFDB, TOXLINE and American Chemical Society Chemical Abstracts as well as literature searches.
GLP compliance:
no
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
Oxygen conditions:
aerobic
Inoculum or test system:
not specified
Details on inoculum:
Not applicable
Based on:
other: QSAR calculation
Parameter followed for biodegradation estimation:
other: QSAR calculation
Details on study design:
Not applicable
Preliminary study:
Not applicable
Parameter:
probability of ready biodegradability (QSAR/QSPR)
Remarks:
BIOWIN 2
Value:
0.643
Remarks on result:
other: Result from QSAR prediction
Parameter:
calculated rating of total degradation time (QSAR/QSPR)
Remarks:
BIOWIN 3
Value:
2.82
Remarks on result:
other: Result from QSAR prediction
Parameter:
probability of ready biodegradability (QSAR/QSPR)
Remarks:
BIOWIN 5
Value:
0.393
Remarks on result:
other: Result from QSAR prediction
Parameter:
probability of ready biodegradability (QSAR/QSPR)
Remarks:
BIOWIN 6
Value:
0.484
Remarks on result:
other: Result from QSAR prediction
Details on results:
BIOWIN 2, 5, and 6 Result Classification: A probability greater than or equal to 0.5 indicates “Biodegrades Fast” and a probability less than 0.5 indicates “Does NOT Biodegrade Fast”
BIOWIN 3 Result Classification (primary and ultimate): 5.00 – hours, 4.00 – days, 3.00 - weeks, 2.00 - months, 1.00 - longer. A probability greater than or equal to 2.75 indicates "Biodegrades Fast".
Results with reference substance:
Not applicable
Validity criteria fulfilled:
not applicable
Conclusions:
BIOWIN models 2 and 3 predict that this substance is biodegradable and BIOWIN models 5 an 6 predict that this substance is not biodegradable.
Executive summary:

The ready biodegradability of representative constituents of this substance has been predicted using the EPISUITE v4.11 BIOWIN models (2017), which use methodology described by Howard et al. (1992), Boethling et al. (1994) and Tunkel et al. (2000).BIOWIN models 2 and 3 predict that this substance is biodegradable and BIOWIN models 5 an 6 predict that this substance is not biodegradable.

Endpoint:
biodegradation in water: ready biodegradability
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Non GLP, QSAR calculation, acceptable with restrictions.
Justification for type of information:
Episuite and the BIOWIN models are well documented and commonly used QSARs for predicting the biodegradation 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)
Principles of method if other than guideline:
BIOWIN v4.1 in EPISuite 4.1 (2017). The Biodegradation Probability Program (Biowin) estimates the probability for the rapid aerobic biodegradation of an organic chemical in the presence of mixed populations of environmental microorganisms. As recommended in the ECHA guidance R.7b, BIOWIN 2, 3, 5 and 6 were used to predict the ready biodegradability of constituents of the category:

BIOWIN 2 =  nonlinear probability model
BIOWIN 3  =  expert survey ultimate biodegradation model
BIOWIN 5  =  MITI linear model
BIOWIN 6  =  MITI nonlinear model

Biodegradability estimates are based upon fragment constants that were developed using multiple linear or non-linear regression analyses, depending on the model. BIOWIN 2 is intended to convey a general indication of biodegradability under aerobic conditions, and not for any particular medium (Howard et al., 1992). BIOWIN 3 yield estimates for the time required to achieve complete ultimate and primary biodegradation in a typical or "evaluative" aquatic environment (Boethling et al., 1994). BIOWIN 5 and 6 are predictive models for assessing a compound’s biodegradability in the Japanese MITI (Ministry of International Trade and Industry) ready biodegradation test; i.e. OECD 301C (Tunkel et al., 2000).

The use of QSAR estimates to predict the biodegradability of hydrocarbons are included in the training sets of the BIOWIN. The databases were created using experimental biodegradation data for compounds found in crude oil and its products, with biodegradation references obtained for each of these compounds, mainly from the BIOLOG and DATALOG files of EFDB, TOXLINE and American Chemical Society Chemical Abstracts as well as literature searches.
GLP compliance:
no
Specific details on test material used for the study:
UVCB: CAS number: 97280-83-6 Representative SMILES structure: C=C(C)CCCCCCCCC
Oxygen conditions:
aerobic
Inoculum or test system:
not specified
Details on inoculum:
Not applicable
Based on:
other: QSAR calculation
Parameter followed for biodegradation estimation:
other: QSAR calculation
Details on study design:
Not applicable
Preliminary study:
Not applicable
Parameter:
probability of ready biodegradability (QSAR/QSPR)
Remarks:
BIOWIN 2
Value:
0.921
Remarks on result:
other: Result from QSAR prediction
Parameter:
calculated rating of total degradation time (QSAR/QSPR)
Remarks:
BIOWIN 3
Value:
3.13
Remarks on result:
other: Result from QSAR prediction
Parameter:
probability of ready biodegradability (QSAR/QSPR)
Remarks:
BIOWIN 5
Value:
0.561
Remarks on result:
other: Result from QSAR prediction
Parameter:
probability of ready biodegradability (QSAR/QSPR)
Remarks:
BIOWIN 6
Value:
0.714
Remarks on result:
other: Result from QSAR prediction
Details on results:
BIOWIN 2, 5, and 6 Result Classification: A probability greater than or equal to 0.5 indicates “Biodegrades Fast” and a probability less than 0.5 indicates “Does NOT Biodegrade Fast”
BIOWIN 3 Result Classification (primary and ultimate): 5.00 – hours, 4.00 – days, 3.00 - weeks, 2.00 - months, 1.00 - longer. A probability greater than or equal to 2.75 indicates "Biodegrades Fast".
Results with reference substance:
Not applicable
Validity criteria fulfilled:
not applicable
Conclusions:
BIOWIN models 2, 3, 5 and 6 predict that this substance is biodegradable.
Executive summary:

The ready biodegradability of representative constituents of this substance has been predicted using the EPISUITE v4.11 BIOWIN models (2017), which use methodology described by Howard et al. (1992), Boethling et al. (1994) and Tunkel et al. (2000).BIOWIN models 2, 3, 5 and 6 predict that this substance is biodegradable.

Endpoint:
biodegradation in water: ready biodegradability
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Non GLP, QSAR calculation, acceptable with restrictions.
Justification for type of information:
Episuite and the BIOWIN models are well documented and commonly used QSARs for predicting the biodegradation 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)
Principles of method if other than guideline:
BIOWIN v4.1 in EPISuite 4.1 (2017). The Biodegradation Probability Program (Biowin) estimates the probability for the rapid aerobic biodegradation of an organic chemical in the presence of mixed populations of environmental microorganisms. As recommended in the ECHA guidance R.7b, BIOWIN 2, 3, 5 and 6 were used to predict the ready biodegradability of constituents of the category:

BIOWIN 2 =  nonlinear probability model
BIOWIN 3  =  expert survey ultimate biodegradation model
BIOWIN 5  =  MITI linear model
BIOWIN 6  =  MITI nonlinear model

Biodegradability estimates are based upon fragment constants that were developed using multiple linear or non-linear regression analyses, depending on the model. BIOWIN 2 is intended to convey a general indication of biodegradability under aerobic conditions, and not for any particular medium (Howard et al., 1992). BIOWIN 3 yield estimates for the time required to achieve complete ultimate and primary biodegradation in a typical or "evaluative" aquatic environment (Boethling et al., 1994). BIOWIN 5 and 6 are predictive models for assessing a compound’s biodegradability in the Japanese MITI (Ministry of International Trade and Industry) ready biodegradation test; i.e. OECD 301C (Tunkel et al., 2000).

The use of QSAR estimates to predict the biodegradability of hydrocarbons are included in the training sets of the BIOWIN. The databases were created using experimental biodegradation data for compounds found in crude oil and its products, with biodegradation references obtained for each of these compounds, mainly from the BIOLOG and DATALOG files of EFDB, TOXLINE and American Chemical Society Chemical Abstracts as well as literature searches.
GLP compliance:
no
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)
Oxygen conditions:
aerobic
Inoculum or test system:
not specified
Details on inoculum:
Not applicable
Based on:
other: QSAR calculation
Parameter followed for biodegradation estimation:
other: QSAR calculation
Details on study design:
Not applicable
Preliminary study:
Not applicable
Parameter:
probability of ready biodegradability (QSAR/QSPR)
Remarks:
BIOWIN 2
Value:
0.456
Remarks on result:
other: Result from QSAR prediction
Parameter:
calculated rating of total degradation time (QSAR/QSPR)
Remarks:
BIOWIN 3
Value:
2.7
Remarks on result:
other: Result from QSAR prediction
Parameter:
probability of ready biodegradability (QSAR/QSPR)
Remarks:
BIOWIN 5
Value:
0.271
Remarks on result:
other: Result from QSAR prediction
Parameter:
probability of ready biodegradability (QSAR/QSPR)
Remarks:
BIOWIN 6
Value:
0.223
Remarks on result:
other: Result from QSAR prediction
Details on results:
BIOWIN 2, 5, and 6 Result Classification: A probability greater than or equal to 0.5 indicates “Biodegrades Fast” and a probability less than 0.5 indicates “Does NOT Biodegrade Fast”
BIOWIN 3 Result Classification (primary and ultimate): 5.00 – hours, 4.00 – days, 3.00 - weeks, 2.00 - months, 1.00 - longer. A probability greater than or equal to 2.75 indicates "Biodegrades Fast".
Results with reference substance:
Not applicable
Validity criteria fulfilled:
not applicable
Conclusions:
BIOWIN models 2, 3, 5 and 6 predict that this substance is not biodegradable.
Executive summary:

The ready biodegradability of representative constituents of this substance has been predicted using the EPISUITE v4.11 BIOWIN models (2017), which use methodology described by Howard et al. (1992), Boethling et al. (1994) and Tunkel et al. (2000). BIOWIN models 2, 3, 5 and 6 predict that this substance is not biodegradable.

Endpoint:
biodegradation in water: ready biodegradability
Type of information:
experimental study
Adequacy of study:
disregarded due to major methodological deficiencies
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
other: Limited translation of study available via Miti website
Qualifier:
according to guideline
Guideline:
OECD Guideline 301 D (Ready Biodegradability: Closed Bottle Test)
Deviations:
not specified
GLP compliance:
not specified
Oxygen conditions:
other: dissolved oxygen
Inoculum or test system:
other: Activated sludge sewage disposal plant28
Duration of test (contact time):
28 d
Parameter:
other: Biodegradation by BOD
Value:
1
Remarks on result:
other: at 7.7 ppm chemical concentration
Parameter:
other: Biodegradation by BOD
Value:
3
Remarks on result:
other: at 1.5ppm chemical concentration
Parameter:
other: Biodegradation by GC
Value:
13
Remarks on result:
other: at 7.7ppm chemical concentration

Limited data available

Validity criteria fulfilled:
not specified
Interpretation of results:
other: Not readily biodegradable
Conclusions:
Triisobuylene was considered to be not readily biodegradable
Executive summary:

This information has come from a MITI study. Limited information is available. Triisobuylene was considered to be not readily biodegradable

Endpoint:
biodegradation in water: ready biodegradability
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: GLP guideline study, acceptable without restrictions.
Qualifier:
according to guideline
Guideline:
OECD Guideline 301 F (Ready Biodegradability: Manometric Respirometry Test)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method C.4-D (Determination of the "Ready" Biodegradability - Manometric Respirometry Test)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EPA OPPTS 835.3110 (Ready Biodegradability)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Specific details on test material used for the study:
Details on properties of test surrogate or analogue material (migrated information):
Not applicable
Oxygen conditions:
aerobic
Inoculum or test system:
sewage, predominantly domestic, non-adapted
Details on inoculum:
- Source of inoculum/activated sludge: A mixed population of sewage treatment micro-organisms was obtained on 23 September 2014 from the final effluent stage of the Severn Trent Water Plc sewage treatment plant at Loughborough, Leicestershire, UK.
- Laboratory culture: No
- Storage conditions: Maintained on aeration in a temperature controlled room at 21 ± 1°C prior to use
- Storage length: Not specified
- Preparation of inoculum for exposure: The inoculum was filtered through coarse filter paper and first approximate 200 mL was discarded
- Pretreatment: No
Duration of test (contact time):
28 d
Initial conc.:
100 mg/L
Based on:
test mat.
Parameter followed for biodegradation estimation:
O2 consumption
Details on study design:
TEST CONDITIONS
- Composition of medium: Mineral medium according to OECD Guidelines
- Solubilising agent: No
- Test temperature: 23°C
- pH: 7.4 ± 0.2
- pH adjusted: Yes, with diluted HCl or NaOH
- Continuous darkness: No, the test was conducted in diffuse light
- Other: Samples continuously stirred with a magnetically coupled stirrer

TEST SYSTEM
- Culturing apparatus: 500 mL bottles
- Number of culture flasks/concentration: 3 replicates for inoculum control, 3 replicates for the test item at concentration of 100 mg/L, 2 replicates for reference item control and 2 replicates for the toxicity control
- Measuring equipment: CES Multi-Channel Aerobic Respirometer
- Test performed in closed vessels due to significant volatility of test substance: Yes
- Details of trap for CO2 and volatile organics if used: The system consisted of a sample flask sealed by a sensor head/CO2 trap immersed in a temperature controlled water bath

SAMPLING
- Sampling frequency: Daily

CONTROL AND BLANK SYSTEM
- Inoculum blank: 3 replicates containing inoculated mineral medium
- Abiotic sterile control: No
- Toxicity control: Two replicates containing inoculated mineral medium, the reference item (aniline, 100 mg/L) and the test item at concentration of 100 mg/L
- Positive control: Two replicates with reference item (aniline) at concentration of 100 mg/L
Reference substance:
aniline
Preliminary study:
No data reported
Test performance:
The mean BOD of the inoculated mineral medium was 31.26 mg O2/L after 28 days. The pH of the inoculated test item vessels on Day 28 ranged from 7.7 to 7.8. The difference between extremes of replicate BOD values at the end of the test was less than 20 %. Therefore the validation criteria of OECD Test Guidelines were satisfied.
Parameter:
% degradation (O2 consumption)
Value:
3
Sampling time:
28 d
Details on results:
The test item attained 3% biodegradation after 28 days, calculated from the oxygen consumption.
Results with reference substance:
The reference substance, aniline, attained 74 % biodegradation after 14 days and 79 % after 28 days.
The toxicity control attained 30 % biodegradation after 14 days and 38 % after 28 days. Thereby it was confirmed that the test item was not toxic to the sewage treatment micro-organisms used in the test.
Validity criteria fulfilled:
yes
Interpretation of results:
under test conditions no biodegradation observed
Conclusions:
The test item, hydrocarbons, C4, 1,3-butadiene-free, polymd., dibutylene fraction, is not considered as readily biodegradable under the test conditions.
Executive summary:

The study was performed to assess the ready biodegradability of the test item, Hydrocarbons, C4, 1,3-butadiene-free, polymd., dibutylene fraction, in an aerobic aqueous media. The test was conducted according to OECD 301F, EC C.4-D and OCSPP 835.3110 test guidelines. The test item at a concentration of 100 mg/L was exposed to sewage treatment micro-organisms with mineral medium in sealed culture vessels in diffuse light at approximately 23°C for 28 days. The biodegradation of the test item was assessed by daily measurements of oxygen consumption. Control solutions with inoculum and the reference item, aniline, together with a toxicity control were used for validation purposes. The test item, hydrocarbons, C4, 1,3-butadiene-free, polymd., dibutylene fraction, attained 3% biodegradation after 28 days, calculated from the oxygen consumption, and therefore is not considered as readily biodegradable under the test conditions.

Endpoint:
biodegradation in water: ready biodegradability
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: GLP, guideline, available as an unpublished report, no restrictions, fully adequate for assessment
Qualifier:
according to guideline
Guideline:
OECD Guideline 310 (Ready Biodegradability - CO2 in Sealed Vessels (Headspace Test)
GLP compliance:
yes (incl. QA statement)
Specific details on test material used for the study:
Details on properties of test surrogate or analogue material (migrated information):
No data reported
Oxygen conditions:
aerobic
Inoculum or test system:
activated sludge, domestic, non-adapted
Details on inoculum:
Activate sludge obtained from aeration tank at domestic sewage treatment works. Sample of sludge was passed through a sieve with a mesh of 1 mm2. A sub sample was removed and centrifuged at 3000 rpm for 1 minute and the supernatent removed. Aliquots of a homgenised sample of the washed activate sludge were filtered.
Duration of test (contact time):
28 d
Initial conc.:
11.7 mg/L
Based on:
test mat.
Parameter followed for biodegradation estimation:
CO2 evolution
Parameter followed for biodegradation estimation:
inorg. C analysis
Details on study design:
The inorganic carbon concentrations were determined by measuring the amount of carbon dioxide released by acidification of a sample using a sample loop.
Reference substance:
benzoic acid, sodium salt
Test performance:
Reference substance was degraded by 87.3 % by day 14. Sodium benzoate had been degraded by 42.6% after 14 days in the presence of Tributene, confirming that Tributene was not inhibitory to the activity of the microbial inoculum. The production of CO2 in the control cultures, expressed as a percentage of the nominal organic carbon load as the test substance in the test system was acceptable for this assay system. The results confirm that the inoculum was viable and the test valid.
Parameter:
% degradation (CO2 evolution)
Value:
93.9
Sampling time:
28 d
Details on results:
60% after 11 days
Results with reference substance:
Reference substance was degraded by 87.3 % by day 14
Validity criteria fulfilled:
yes
Interpretation of results:
readily biodegradable
Conclusions:
Branched dodocene was shown to be readily biodegradable. 93.9% was degraded after 28 days. This study is being read across to all the other streams of the category.
Executive summary:

Brached dodocene was shown to be readily biodegradable. 93.9% was degraded after 28 days. This study is GLP compliant and follows a standard guideline. It is considered reliable and suitable for use as a key study for this endpoint. This study is being read across to all the other streams of the category.

Description of key information

A C12 member of this category was shown to be readily biodegradable as 93.9% was degraded after 28 days. This data is read-across to all the streams of this category. Therefore, the category is considered to be readily biodegradable.

Experimental data on C8 and C16 members of this category show these streams to be not readily biodegradable. However, of the 7 constituents, and according to the criteria set out in the ECHA R.7b Information Requirements Guidance, 5 (BIOWIN 2), 6 (BIOWIN 3), 1 (BIOWIN 5) and 2 (BIOWIN 6) were predicted to be readily biodegradable based on the different models, with 5 constituents having at least one prediction of a high probability that it will biodegrade fast.

Key value for chemical safety assessment

Biodegradation in water:
readily biodegradable

Additional information

GLP, guideline studies are available for 3 category members with different carbon numbers: hydrocarbons, C4, 1,3-butadiene-free, polymd., dibutylene fraction (C8), tributene (C12), and hydrocarbons, C4, 1,3-butadiene-free, polymd., tetraisobutylene fraction, hydrogenated (C16). The measured data are supported QSAR estimates for these carbon chain lengths. The butylene oligomers consist predominantly of C8 - C16 carbon chain lengths and so data for these structures are most reflective of the category.

 

In a GLP, guideline study with hydrocarbons, C4, 1,3-butadiene-free, polymd., dibutylene fraction (C8), 3% biodegradation after 28 days was observed based on the oxygen consumption and therefore hydrocarbons, C4, 1,3-butadiene-free, polymd., dibutylene fraction cannot be considered readily biodegradable.

 

A GLP compliant study (Evonik Oxeno 2009) according to OECD guideline 310 (CO2 in sealed vessels – headspace test) showed dodecene (C12) to be readily biodegradable as 93.9% was degraded after 28 days. Although additional data from a MITI (1986) study indicates that triisobutylene is not readily biodegradable, limited information is available on this study and it is not considered to be reliable.

 

Hydrocarbons, C4, 1,3-butadiene-free, polymd., tetraisobutylene fraction, hydrogenated (C16) was shown not to be inherently biodegradable in a GLP study according to CONCAWE and OCSPP 835.3215 Guidelines, as 1 % biodegradation based on CO2 production was observed after 56 days.

However, of the 7 constituents, and according to the criteria set out in the ECHA R.7b Information Requirements Guidance, 5 (BIOWIN 2), 6 (BIOWIN 3), 1 (BIOWIN 5) and 2 (BIOWIN 6) were predicted to be readily biodegradable based on the different models, with 5 constituents having at least one prediction of a high probability that it will biodegrade fast.