Hydrocarbons, C4, 1,3-butadiene-free, polymd., triisobutylene fraction

Long-term toxicity to fish

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

fish early-life stage toxicity

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Justification for type of information:

See Attached Justification

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

- Software tool(s) used including version:
See Field 'Attached justification'
- Model(s) used:
See Field 'Attached justification'
- Model description: See Field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'

GLP compliance:

not specified

Specific details on test material used for the study:

HC Block Type Carbon Number % weight
i-Olefin 16 100

Total 100

Analytical monitoring:

not required

Test organisms (species):

Oncorhynchus mykiss (previous name: Salmo gairdneri)

Test type:

other: QSAR

Reference substance (positive control):

not required

Key result

Duration:

60 d

Dose descriptor:

EL10

Effect conc.:

> 1 000 mg/L

Nominal / measured:

estimated

Conc. based on:

other: QSAR prediction

Basis for effect:

other: hatch, survival

Remarks:

length, weight

Remarks on result:

other: QSAR predicted value

Validity criteria fulfilled:

yes

Conclusions:

The QSAR predicted EL10 for the UVCB substance was >1000 mg/L.

Executive summary:

The QSAR predicted EL10 for the UVCB substance for Onchorynchus mykiss was >1000  mg/L. The model used for the calculations was the PETROTOX v4.0 model. PETROTOX is a well-documented and peer reviewed model that is widely used across the chemicals industry. This substance fits within the criteria of the model and there are no reservations about the validity of the model runs. It is expected that this data is reliable with restrictions.

Reference 2

Endpoint:

fish early-life stage toxicity

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Justification for type of information:

See Attached Justification

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

- Software tool(s) used including version:
See Field 'Attached justification'
- Model(s) used:
See Field 'Attached justification'
- Model description: See Field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'

GLP compliance:

not specified

Specific details on test material used for the study:

HC Block Type Carbon Number % weight
i-Olefin 20 100

Total 100

Analytical monitoring:

not required

Test organisms (species):

Oncorhynchus mykiss (previous name: Salmo gairdneri)

Test type:

other: QSAR

Reference substance (positive control):

not required

Key result

Duration:

60 d

Dose descriptor:

EL10

Effect conc.:

> 1 000 mg/L

Nominal / measured:

estimated

Conc. based on:

other: QSAR prediction

Basis for effect:

other: hatch, survival

Remarks:

length, weight

Remarks on result:

other: QSAR predicted value

Validity criteria fulfilled:

yes

Conclusions:

The QSAR predicted EL10 for the UVCB substance was >1000 mg/L.

Executive summary:

The QSAR predicted EL10 for the UVCB substance for Onchorynchus mykiss was >1000 mg/L. The model used for the calculations was the PETROTOX v4.0 model. PETROTOX is a well-documented and peer reviewed model that is widely used across the chemicals industry. This substance fits within the criteria of the model and there are no reservations about the validity of the model runs. It is expected that this data is reliable with restrictions.

Reference 3

Endpoint:

fish early-life stage toxicity

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Justification for type of information:

See Attached Justification

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

- Software tool(s) used including version:
See Field 'Attached justification'
- Model(s) used:
See Field 'Attached justification'
- Model description: See Field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'

GLP compliance:

not specified

Specific details on test material used for the study:

HC Block Type Carbon Number % weight
i-Olefin 8 100

Total 100

Analytical monitoring:

not required

Test organisms (species):

Oncorhynchus mykiss (previous name: Salmo gairdneri)

Test type:

other: QSAR

Reference substance (positive control):

not required

Key result

Duration:

60 d

Dose descriptor:

EL10

Effect conc.:

0.568 mg/L

Nominal / measured:

estimated

Conc. based on:

other: QSAR prediction

Basis for effect:

other: hatch, survival

Remarks:

length, weight

Remarks on result:

other: QSAR predicted value

Validity criteria fulfilled:

yes

Conclusions:

The QSAR predicted EL10 for the UVCB substance was 0.568 mg/L.

Executive summary:

The QSAR predicted EL10 for the UVCB substance for Onchorynchus mykiss was 0.568 mg/L. The model used for the calculations was the PETROTOX v4.0 model. PETROTOX is a well-documented and peer reviewed model that is widely used across the chemicals industry. This substance fits within the criteria of the model and there are no reservations about the validity of the model runs. It is expected that this data is reliable with restrictions.

Reference 4

Endpoint:

fish early-life stage toxicity

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Justification for type of information:

See Attached Justification

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

- Software tool(s) used including version:
See Field 'Attached justification'
- Model(s) used:
See Field 'Attached justification'
- Model description: See Field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'

GLP compliance:

not specified

Specific details on test material used for the study:

HC Block Type Carbon Number % weight
i-Olefin 12 100

Total 100

Analytical monitoring:

not required

Test organisms (species):

Oncorhynchus mykiss (previous name: Salmo gairdneri)

Test type:

other: QSAR

Reference substance (positive control):

not required

Key result

Duration:

60 d

Dose descriptor:

EL10

Effect conc.:

> 1 000 mg/L

Nominal / measured:

estimated

Conc. based on:

other: QSAR prediction

Basis for effect:

other: hatch, survival

Remarks:

length, weight

Remarks on result:

other: QSAR predicted value

Validity criteria fulfilled:

yes

Conclusions:

The QSAR predicted EL10 for the UVCB substance was >1000 mg/L.

Executive summary:

The QSAR predicted EL10 for the UVCB substance for Onchorynchus mykiss was >1000 mg/L. The model used for the calculations was the PETROTOX v4.0 model. PETROTOX is a well-documented and peer reviewed model that is widely used across the chemicals industry. This substance fits within the criteria of the model and there are no reservations about the validity of the model runs. It is expected that this data is reliable with restrictions.

Reference 5

Endpoint:

fish life cycle toxicity

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: QSAR calculation, reliable with restrictions

Justification for type of information:

Measured data are not available for this endpoint for Category B. Due to the practical difficulties associated with the ecotoxicity testing of Category B (highly variable composition), the use of QSAR toxicity estimates of individual constituents, groups of constituents or read-across constituents is an appropriate alternative. The ECOSAR model is a reliable and appropriate QSAR model to apply to this substance as it is based on a related chemical dataset that calculates the toxicity of neutral organic hydrocarbons whose mode of action is non-polar narcosis. The endpoint calculated here is therefore a reasonable estimate of its baseline toxicity.

Reason / purpose for cross-reference:

(Q)SAR model reporting (QMRF)

Principles of method if other than guideline:

The ECOSAR class program has been developed primarily for the evaluation of neutral organic compounds and organic classes with excess toxicity. The QSARs in the ECOSAR program are developed for chemical classes based on measured test data that have been submitted by industry or they are developed by other sources for chemicals with similar structures, e.g., phenols. Using the measured aquatic toxicity values and estimated Kow values, regression equations can be developed for a class of chemicals. Toxicity values for new chemicals may then be calculated by inserting the Kow value into the regression equation and correcting the resultant value for the molecular weight of the compound.

GLP compliance:

no

Specific details on test material used for the study:

Program: ECOSAR v.1.11 (Epi Suite 4.1)

UVCB: CAS number: 91053-00-8 Representative SMILES structure: CC(C)CCC(C)CCC(C)CC=C(C)C

Analytical monitoring:

no

Details on sampling:

not applicable

Vehicle:

no

Details on test solutions:

not applicable

Test organisms (species):

other: fish

Details on test organisms:

not applicable

Test type:

not specified

Water media type:

freshwater

Limit test:

no

Post exposure observation period:

not applicable

Hardness:

not applicable

Test temperature:

not applicable

pH:

not applicable

Dissolved oxygen:

not applicable

Salinity:

not applicable

Nominal and measured concentrations:

not applicable

Details on test conditions:

not applicable

Reference substance (positive control):

no

Key result

Dose descriptor:

other: ChV

Effect conc.:

0 mg/L

Nominal / measured:

estimated

Conc. based on:

other: QSAR prediction

Basis for effect:

not specified

Remarks on result:

other: QSAR prediction value

Details on results:

The ChV, or Chronic Value, is defined as the geometric mean of the no observed effect concentration (NOEC) and the lowest observed effect concentration (LOEC). This can be mathematically represented as: ChV = 10^([log (LOEC x NOEC)]/2).

Results with reference substance (positive control):

not applicable

Reported statistics and error estimates:

not applicable

Validity criteria fulfilled:

not applicable

Conclusions:

The predicted ChV for fish was 0.000202 mg/L.

Executive summary:

The ECOSAR model was used as a reliable and appropriate QSAR model to predict the baseline toxicity of Hydrocarbons, C4, 1,3-butadiene-free, polymd., tetraisobutylene fraction (CAS 91053-00-8) for fish. The Chronic Value (ChV) for fish was predicted to be 0.000202 mg/L.

Reference 6

Endpoint:

fish life cycle toxicity

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: QSAR calculation, reliable with restrictions

Justification for type of information:

Measured data are not available for this endpoint for Category B. Due to the practical difficulties associated with the ecotoxicity testing of Category B (highly variable composition), the use of QSAR toxicity estimates of individual constituents, groups of constituents or read-across constituents is an appropriate alternative. The ECOSAR model is a reliable and appropriate QSAR model to apply to this substance as it is based on a related chemical dataset that calculates the toxicity of neutral organic hydrocarbons whose mode of action is non-polar narcosis. The endpoint calculated here is therefore a reasonable estimate of its baseline toxicity.

Reason / purpose for cross-reference:

(Q)SAR model reporting (QMRF)

Principles of method if other than guideline:

The ECOSAR class program has been developed primarily for the evaluation of neutral organic compounds and organic classes with excess toxicity. The QSARs in the ECOSAR program are developed for chemical classes based on measured test data that have been submitted by industry or they are developed by other sources for chemicals with similar structures, e.g., phenols. Using the measured aquatic toxicity values and estimated Kow values, regression equations can be developed for a class of chemicals. Toxicity values for new chemicals may then be calculated by inserting the Kow value into the regression equation and correcting the resultant value for the molecular weight of the compound.

GLP compliance:

no

Specific details on test material used for the study:

Program: ECOSAR v.1.11 (Epi Suite 4.1)

UVCB: CAS number: 42278-27-3 Representative SMILES structure: C=C(C)CCC(C)CCC(C)CCC(C)CCC(C)C

Analytical monitoring:

no

Details on sampling:

not applicable

Vehicle:

no

Details on test solutions:

not applicable

Test organisms (species):

other: fish

Details on test organisms:

not applicable

Test type:

not specified

Water media type:

freshwater

Limit test:

no

Post exposure observation period:

not applicable

Hardness:

not applicable

Test temperature:

not applicable

pH:

not applicable

Dissolved oxygen:

not applicable

Salinity:

not applicable

Nominal and measured concentrations:

not applicable

Details on test conditions:

not applicable

Reference substance (positive control):

no

Key result

Dose descriptor:

other: ChV

Effect conc.:

0 mg/L

Nominal / measured:

estimated

Conc. based on:

other: QSAR prediction

Basis for effect:

not specified

Remarks on result:

other: QSAR prediction value

Details on results:

The ChV, or Chronic Value, is defined as the geometric mean of the no observed effect concentration (NOEC) and the lowest observed effect concentration (LOEC). This can be mathematically represented as: ChV = 10^([log (LOEC x NOEC)]/2).

Results with reference substance (positive control):

not applicable

Reported statistics and error estimates:

not applicable

Validity criteria fulfilled:

not applicable

Conclusions:

The predicted ChV for fish was 0.00000532 mg/L.

Executive summary:

The ECOSAR model was used as a reliable and appropriate QSAR model to predict the baseline toxicity of 1-Propene, 2-methyl-, pentamer (CAS 42278-27-3) for fish. The Chronic Value (ChV) for fish was predicted to be 0.00000532 mg/L.

Reference 7

Endpoint:

fish life cycle toxicity

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: QSAR calculation, reliable with restrictions

Justification for type of information:

Measured data are not available for this endpoint for Category B. Due to the practical difficulties associated with the ecotoxicity testing of Category B (highly variable composition), the use of QSAR toxicity estimates of individual constituents, groups of constituents or read-across constituents is an appropriate alternative. The ECOSAR model is a reliable and appropriate QSAR model to apply to this substance as it is based on a related chemical dataset that calculates the toxicity of neutral organic hydrocarbons whose mode of action is non-polar narcosis. The endpoint calculated here is therefore a reasonable estimate of its baseline toxicity.

Reason / purpose for cross-reference:

(Q)SAR model reporting (QMRF)

Principles of method if other than guideline:

The ECOSAR class program has been developed primarily for the evaluation of neutral organic compounds and organic classes with excess toxicity. The QSARs in the ECOSAR program are developed for chemical classes based on measured test data that have been submitted by industry or they are developed by other sources for chemicals with similar structures, e.g., phenols. Using the measured aquatic toxicity values and estimated Kow values, regression equations can be developed for a class of chemicals. Toxicity values for new chemicals may then be calculated by inserting the Kow value into the regression equation and correcting the resultant value for the molecular weight of the compound.

GLP compliance:

no

Specific details on test material used for the study:

Program: ECOSAR v.1.11 (Epi Suite 4.1)

UVCB: CAS number: 7756-94-7 Representative SMILES structure: CC(C)CCC(C)CCC(C)=C

Analytical monitoring:

no

Details on sampling:

not applicable

Vehicle:

no

Details on test solutions:

not applicable

Test organisms (species):

other: fish

Details on test organisms:

not applicable

Test type:

not specified

Water media type:

freshwater

Limit test:

no

Post exposure observation period:

not applicable

Hardness:

not applicable

Test temperature:

not applicable

pH:

not applicable

Dissolved oxygen:

not applicable

Salinity:

not applicable

Nominal and measured concentrations:

not applicable

Details on test conditions:

not applicable

Reference substance (positive control):

no

Key result

Dose descriptor:

other: ChV

Effect conc.:

0.005 mg/L

Nominal / measured:

estimated

Conc. based on:

other: QSAR prediction

Basis for effect:

not specified

Remarks on result:

other: QSAR prediction value

Details on results:

The ChV, or Chronic Value, is defined as the geometric mean of the no observed effect concentration (NOEC) and the lowest observed effect concentration (LOEC). This can be mathematically represented as: ChV = 10^([log (LOEC x NOEC)]/2).

Results with reference substance (positive control):

not applicable

Reported statistics and error estimates:

not applicable

Validity criteria fulfilled:

not applicable

Conclusions:

The predicted ChV for fish was 0.005 mg/L.

Executive summary:

The ECOSAR model was used as a reliable and appropriate QSAR model to predict the baseline toxicity of 1-Propene, 2-methyl-, trimer (CAS 7756-94-7) for fish. The Chronic Value (ChV) for fish was predicted to be 0.005 mg/L.

Reference 8

Endpoint:

fish life cycle toxicity

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: QSAR calculation, reliable with restrictions

Justification for type of information:

Measured data are not available for this endpoint for Category B. Due to the practical difficulties associated with the ecotoxicity testing of Category B (highly variable composition), the use of QSAR toxicity estimates of individual constituents, groups of constituents or read-across constituents is an appropriate alternative. The ECOSAR model is a reliable and appropriate QSAR model to apply to this substance as it is based on a related chemical dataset that calculates the toxicity of neutral organic hydrocarbons whose mode of action is non-polar narcosis. The endpoint calculated here is therefore a reasonable estimate of its baseline toxicity.

Reason / purpose for cross-reference:

(Q)SAR model reporting (QMRF)

Principles of method if other than guideline:

The ECOSAR class program has been developed primarily for the evaluation of neutral organic compounds and organic classes with excess toxicity. The QSARs in the ECOSAR program are developed for chemical classes based on measured test data that have been submitted by industry or they are developed by other sources for chemicals with similar structures, e.g., phenols. Using the measured aquatic toxicity values and estimated Kow values, regression equations can be developed for a class of chemicals. Toxicity values for new chemicals may then be calculated by inserting the Kow value into the regression equation and correcting the resultant value for the molecular weight of the compound.

GLP compliance:

no

Specific details on test material used for the study:

Program: ECOSAR v.1.11 (Epi Suite 4.1)

Substance: CAS number: 25167-70-8 SMILES structure: C=C(CC(C)(C)C)C

Analytical monitoring:

no

Details on sampling:

not applicable

Vehicle:

no

Details on test solutions:

not applicable

Test organisms (species):

other: fish

Details on test organisms:

not applicable

Test type:

not specified

Water media type:

freshwater

Limit test:

no

Post exposure observation period:

not applicable

Hardness:

not applicable

Test temperature:

not applicable

pH:

not applicable

Dissolved oxygen:

not applicable

Salinity:

not applicable

Nominal and measured concentrations:

not applicable

Details on test conditions:

not applicable

Reference substance (positive control):

no

Key result

Dose descriptor:

other: ChV

Effect conc.:

0.153 mg/L

Nominal / measured:

estimated

Conc. based on:

other: QSAR prediction

Basis for effect:

not specified

Remarks on result:

other: QSAR prediction value

Details on results:

The ChV, or Chronic Value, is defined as the geometric mean of the no observed effect concentration (NOEC) and the lowest observed effect concentration (LOEC). This can be mathematically represented as: ChV = 10^([log (LOEC x NOEC)]/2).

Results with reference substance (positive control):

not applicable

Reported statistics and error estimates:

not applicable

Validity criteria fulfilled:

not applicable

Conclusions:

The predicted ChV for fish was 0.153 mg/L.

Executive summary:

The ECOSAR model was used as a reliable and appropriate QSAR model to predict the baseline toxicity of 2,4,4-Trimethylpentene (CAS 25167-70-8) for fish. The Chronic Value (ChV) for fish was predicted to be 0.153 mg/L.

Reference 9

Endpoint:

fish life cycle toxicity

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: QSAR calculation, reliable with restrictions

Justification for type of information:

Measured data are not available for this endpoint for Category B. Due to the practical difficulties associated with the ecotoxicity testing of Category B (highly variable composition), the use of QSAR toxicity estimates of individual constituents, groups of constituents or read-across constituents is an appropriate alternative. The ECOSAR model is a reliable and appropriate QSAR model to apply to this substance as it is based on a related chemical dataset that calculates the toxicity of neutral organic hydrocarbons whose mode of action is non-polar narcosis. The endpoint calculated here is therefore a reasonable estimate of its baseline toxicity.

Reason / purpose for cross-reference:

(Q)SAR model reporting (QMRF)

Principles of method if other than guideline:

The ECOSAR class program has been developed primarily for the evaluation of neutral organic compounds and organic classes with excess toxicity. The QSARs in the ECOSAR program are developed for chemical classes based on measured test data that have been submitted by industry or they are developed by other sources for chemicals with similar structures, e.g., phenols. Using the measured aquatic toxicity values and estimated Kow values, regression equations can be developed for a class of chemicals. Toxicity values for new chemicals may then be calculated by inserting the Kow value into the regression equation and correcting the resultant value for the molecular weight of the compound.

GLP compliance:

no

Specific details on test material used for the study:

Program: ECOSAR v.1.11 (Epi Suite 4.1)

UVCB: CAS number: 91053-01-9 Representative SMILES structure: CC(C)CCC(C)CCC(C)C

Analytical monitoring:

no

Details on sampling:

not applicable

Vehicle:

no

Details on test solutions:

not applicable

Test organisms (species):

other: fish

Details on test organisms:

not applicable

Test type:

not specified

Water media type:

freshwater

Limit test:

no

Post exposure observation period:

not applicable

Hardness:

not applicable

Test temperature:

not applicable

pH:

not applicable

Dissolved oxygen:

not applicable

Salinity:

not applicable

Nominal and measured concentrations:

not applicable

Details on test conditions:

not applicable

Reference substance (positive control):

no

Key result

Dose descriptor:

other: ChV

Effect conc.:

0.005 mg/L

Nominal / measured:

estimated

Conc. based on:

other: QSAR prediction

Basis for effect:

not specified

Remarks on result:

other: QSAR prediction value

Details on results:

The ChV, or Chronic Value, is defined as the geometric mean of the no observed effect concentration (NOEC) and the lowest observed effect concentration (LOEC). This can be mathematically represented as: ChV = 10^([log (LOEC x NOEC)]/2).

Results with reference substance (positive control):

not applicable

Reported statistics and error estimates:

not applicable

Validity criteria fulfilled:

not applicable

Conclusions:

The predicted ChV for fish was 0.005 mg/L.

Executive summary:

The ECOSAR model was used as a reliable and appropriate QSAR model to predict the baseline toxicity of Hydrocarbons, C4, 1,3-butadiene-free, polymd., triisobutylene fraction (CAS 91053-01-9) for fish. The Chronic Value (ChV) for fish was predicted to be 0.005 mg/L.

Reference 10

Endpoint:

fish life cycle toxicity

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: QSAR calculation, reliable with restrictions

Justification for type of information:

Measured data are not available for this endpoint for Category B. Due to the practical difficulties associated with the ecotoxicity testing of Category B (highly variable composition), the use of QSAR toxicity estimates of individual constituents, groups of constituents or read-across constituents is an appropriate alternative. The ECOSAR model is a reliable and appropriate QSAR model to apply to this substance as it is based on a related chemical dataset that calculates the toxicity of neutral organic hydrocarbons whose mode of action is non-polar narcosis. The endpoint calculated here is therefore a reasonable estimate of its baseline toxicity.

Reason / purpose for cross-reference:

(Q)SAR model reporting (QMRF)

Principles of method if other than guideline:

The ECOSAR class program has been developed primarily for the evaluation of neutral organic compounds and organic classes with excess toxicity. The QSARs in the ECOSAR program are developed for chemical classes based on measured test data that have been submitted by industry or they are developed by other sources for chemicals with similar structures, e.g., phenols. Using the measured aquatic toxicity values and estimated Kow values, regression equations can be developed for a class of chemicals. Toxicity values for new chemicals may then be calculated by inserting the Kow value into the regression equation and correcting the resultant value for the molecular weight of the compound.

GLP compliance:

no

Specific details on test material used for the study:

Program: ECOSAR v.1.11 (Epi Suite 4.1)

UVCB: CAS number: 9003-29-6 Representative SMILES structure: C=C(CC)C(C)C(C)CC(CC)C(C(C)C)

Analytical monitoring:

no

Details on sampling:

not applicable

Vehicle:

no

Details on test solutions:

not applicable

Test organisms (species):

other: fish

Details on test organisms:

not applicable

Test type:

not specified

Water media type:

freshwater

Limit test:

no

Post exposure observation period:

not applicable

Hardness:

not applicable

Test temperature:

not applicable

pH:

not applicable

Dissolved oxygen:

not applicable

Salinity:

not applicable

Nominal and measured concentrations:

not applicable

Details on test conditions:

not applicable

Reference substance (positive control):

no

Key result

Dose descriptor:

other: ChV

Effect conc.:

0 mg/L

Nominal / measured:

estimated

Conc. based on:

other: QSAR prediction

Basis for effect:

not specified

Remarks on result:

other: QSAR prediction value

Details on results:

The ChV, or Chronic Value, is defined as the geometric mean of the no observed effect concentration (NOEC) and the lowest observed effect concentration (LOEC). This can be mathematically represented as: ChV = 10^([log (LOEC x NOEC)]/2).

Results with reference substance (positive control):

not applicable

Reported statistics and error estimates:

not applicable

Validity criteria fulfilled:

not applicable

Conclusions:

The predicted ChV for fish was 0.0002 mg/L.

Executive summary:

The ECOSAR model was used as a reliable and appropriate QSAR model to predict the baseline toxicity of Polybutene (Butene, homopolymer) (CAS 9003-29-6) for fish. The Chronic Value (ChV) for fish was predicted to be 0.0002 mg/L.

Reference 11

Endpoint:

fish life cycle toxicity

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: QSAR calculation, reliable with restrictions

Justification for type of information:

Measured data are not available for this endpoint for Category B. Due to the practical difficulties associated with the ecotoxicity testing of Category B (highly variable composition), the use of QSAR toxicity estimates of individual constituents, groups of constituents or read-across constituents is an appropriate alternative. The ECOSAR model is a reliable and appropriate QSAR model to apply to this substance as it is based on a related chemical dataset that calculates the toxicity of neutral organic hydrocarbons whose mode of action is non-polar narcosis. The endpoint calculated here is therefore a reasonable estimate of its baseline toxicity.

Reason / purpose for cross-reference:

(Q)SAR model reporting (QMRF)

Principles of method if other than guideline:

The ECOSAR class program has been developed primarily for the evaluation of neutral organic compounds and organic classes with excess toxicity. The QSARs in the ECOSAR program are developed for chemical classes based on measured test data that have been submitted by industry or they are developed by other sources for chemicals with similar structures, e.g., phenols. Using the measured aquatic toxicity values and estimated Kow values, regression equations can be developed for a class of chemicals. Toxicity values for new chemicals may then be calculated by inserting the Kow value into the regression equation and correcting the resultant value for the molecular weight of the compound.

GLP compliance:

no

Specific details on test material used for the study:

Program: ECOSAR v.1.11 (Epi Suite 4.1)

UVCB: CAS number: 97280-83-6 Representative SMILES structure: C=C(C)CCCCCCCCC

Analytical monitoring:

no

Details on sampling:

not applicable

Vehicle:

no

Details on test solutions:

not applicable

Test organisms (species):

other: fish

Details on test organisms:

not applicable

Test type:

not specified

Water media type:

freshwater

Limit test:

no

Post exposure observation period:

not applicable

Hardness:

not applicable

Test temperature:

not applicable

pH:

not applicable

Dissolved oxygen:

not applicable

Salinity:

not applicable

Nominal and measured concentrations:

not applicable

Details on test conditions:

not applicable

Reference substance (positive control):

no

Key result

Dose descriptor:

other: ChV

Effect conc.:

0.004 mg/L

Nominal / measured:

estimated

Conc. based on:

other: QSAR prediction

Basis for effect:

not specified

Remarks on result:

other: QSAR prediction value

Details on results:

The ChV, or Chronic Value, is defined as the geometric mean of the no observed effect concentration (NOEC) and the lowest observed effect concentration (LOEC). This can be mathematically represented as: ChV = 10^([log (LOEC x NOEC)]/2).

Results with reference substance (positive control):

not applicable

Reported statistics and error estimates:

not applicable

Validity criteria fulfilled:

not applicable

Conclusions:

The predicted ChV for fish was 0.004 mg/L.

Executive summary:

The ECOSAR model was used as a reliable and appropriate QSAR model to predict the baseline toxicity of Trimers of butene (dodecene, branched) (CAS 97280-83-6) for fish. The Chronic Value (ChV) for fish was predicted to be 0.004 mg/L.

Description of key information

Due to the absence of experimental data, ECOSAR modelling was used as key study to calculate the LC50 values of six representative Category B constituents and one representative read-across molecule, ranging from C8 to C20. The ChV values for fish range from 0.0000053 to 0.153 mg/L.

 

In addition of the ECOSAR data, the aquatic toxicity for the main Category B constituents (C8, C12, C16 and C20 iso-olefins) was predicted by a QSAR, the PETROTOX computer model. Petrotox is a well-documented and peer reviewed model that is widely used across the chemicals industry. The predicted EL10 values for Oncorhynchus mykiss ranged from 0.568 to >1000 mg/L.

Additional information

ECOSAR:

Due to the absence of experimental data, ECOSAR modelling was used as key study to predict the LC50 values of six representative Category B constituents and one representative read-across molecule, ranging from C8 to C20.The ChV values for fish are reported in the following table:

 

	CAS 25167-70-8	CAS 91053-01-9	CAS 97280-83-6	CAS 7756-94-7	CAS 9003-29-6	CAS 91053-00-8	CAS 42278-27-3
Information Requirement	C8 (Read-across)	C12 (Category B)	C12 (Category B)	C12 (Category B)	C12 to C16 (Category B)	C16 (Category B)	C20 (Category B)
Long-term toxicity testing fish (ChV, mg/L)	0.153	0.005	0.004	0.005	0.0002	0.000202	0.0000053

 

The ChV, or Chronic Value, is defined as the geometric mean of the no observed effect concentration (NOEC) and the lowest observed effect concentration (LOEC). This can be mathematically represented as: ChV = 10^([log (LOEC x NOEC)]/2).

PETROTOX:

The PETROTOX v4.0 model combines a partitioning model used to calculate the aqueous concentration of hydrocarbon constituents with the Target Lipid Model used to calculate acute and chronic toxicity of non-polar narcotic chemicals. PETROTOX computes toxicity based on the summation of the aqueous-phase concentrations of hydrocarbon block(s) that represent a hydrocarbon substance and membrane-water partition coefficients (KMW) that describe the partitioning of the hydrocarbons between the water and organism.

The predicted values were:

Species	Carbon No.	EL10 (mg/L)
Oncorhynchus mykiss	C8	0.568
Oncorhynchus mykiss	C12	>1000
Oncorhynchus mykiss	C16	>1000
Oncorhynchus mykiss	C20	>1000