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

Short-term toxicity to aquatic invertebrates

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

short-term toxicity to aquatic invertebrates

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

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:

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):

Daphnia magna

Test type:

other: QSAR

Reference substance (positive control):

not required

Key result

Duration:

48 h

Dose descriptor:

LL50

Effect conc.:

> 1 000 mg/L

Nominal / measured:

estimated

Conc. based on:

other: QSAR prediction

Basis for effect:

mobility

Remarks on result:

other: QSAR predicted value

Validity criteria fulfilled:

yes

Conclusions:

The QSAR predicted LL50 for the UVCB substance was >1000 mg/L.

Executive summary:

The QSAR predicted LL50 for the UVCB substance for Daphnia magna 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:

short-term toxicity to aquatic invertebrates

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

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:

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):

Daphnia magna

Test type:

other: QSAR

Reference substance (positive control):

not required

Key result

Duration:

48 h

Dose descriptor:

LL50

Effect conc.:

> 1 000 mg/L

Nominal / measured:

estimated

Conc. based on:

other: QSAR prediction

Basis for effect:

mobility

Remarks on result:

other: QSAR predicted value

Validity criteria fulfilled:

yes

Conclusions:

The QSAR predicted LL50 for the UVCB substance was >1000 mg/L.

Executive summary:

The QSAR predicted LL50 for the UVCB substance for Daphnia magna 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:

short-term toxicity to aquatic invertebrates

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

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:

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):

Daphnia magna

Test type:

other: QSAR

Reference substance (positive control):

not required

Key result

Duration:

48 h

Dose descriptor:

LL50

Effect conc.:

> 1 000 mg/L

Nominal / measured:

estimated

Conc. based on:

other: QSAR prediction

Basis for effect:

mobility

Remarks on result:

other: QSAR predicted value

Validity criteria fulfilled:

yes

Conclusions:

The QSAR predicted LL50 for the UVCB substance was >1000 mg/L.

Executive summary:

The QSAR predicted LL50 for the UVCB substance for Daphnia magna 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 4

Endpoint:

short-term toxicity to aquatic invertebrates

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

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:

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):

Daphnia magna

Test type:

other: QSAR

Reference substance (positive control):

not required

Key result

Duration:

48 h

Dose descriptor:

LL50

Effect conc.:

5.18 mg/L

Nominal / measured:

estimated

Conc. based on:

other: QSAR prediction

Basis for effect:

mobility

Remarks on result:

other: QSAR predicted value

Validity criteria fulfilled:

yes

Conclusions:

The QSAR predicteed LL50 for the UVCB substance was 5.18 mg/L.

Executive summary:

The QSAR predicted LL50 for the UVCB substance for Daphnia magna was 5.18 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:

short-term toxicity to aquatic invertebrates

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.

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):

Daphnia sp.

Details on test organisms:

not applicable

Test type:

not specified

Water media type:

freshwater

Limit test:

no

Total exposure duration:

48 h

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

Duration:

48 h

Dose descriptor:

LC50

Effect conc.:

ca. 0 mg/L

Nominal / measured:

estimated

Conc. based on:

other: QSAR prediction

Basis for effect:

mortality

Remarks on result:

other: QSAR prediction value

Details on results:

The estimated LC50 value was 0.0000271 mg/L. However, the chemical is not soluble enough to measure this predicted effect, since its water solubility is 0.0000202 mg/L.

Results with reference substance (positive control):

not applicable

Reported statistics and error estimates:

not applicable

Validity criteria fulfilled:

not applicable

Remarks:

Calculated

Conclusions:

The 96-hour LC50 for Daphnia sp. was predicted to be 0.0000271 mg/L, which is above the water solubility of the substance, i.e., 0.0000202 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 Daphnia sp. The 48 -hour LC50 for Daphnia sp. was predicted to be 0.0000271 mg/L, which is above the water solubility of the substance, i.e., 0.0000202 mg/L.

Reference 6

Endpoint:

short-term toxicity to aquatic invertebrates

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.

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):

Daphnia sp.

Details on test organisms:

not applicable

Test type:

not specified

Water media type:

freshwater

Limit test:

no

Total exposure duration:

48 h

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

Duration:

48 h

Dose descriptor:

LC50

Effect conc.:

0.029 mg/L

Nominal / measured:

estimated

Conc. based on:

other: QSAR prediction

Basis for effect:

mortality

Remarks on result:

other: QSAR prediction value

Results with reference substance (positive control):

not applicable

Reported statistics and error estimates:

not applicable

Validity criteria fulfilled:

not applicable

Remarks:

Calculated

Conclusions:

The predicted 48-hour LC50 for Daphnia sp. was 0.029 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 Daphnia sp. The 48 -hour LC50 for Daphnia sp. was predicted to be 0.029 mg/L.

Reference 7

Endpoint:

short-term toxicity to aquatic invertebrates

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.

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):

Daphnia sp.

Details on test organisms:

not applicable

Test type:

not specified

Water media type:

freshwater

Limit test:

no

Total exposure duration:

48 h

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

Duration:

48 h

Dose descriptor:

LC50

Effect conc.:

0.861 mg/L

Nominal / measured:

estimated

Conc. based on:

other: QSAR prediction

Basis for effect:

mortality

Remarks on result:

other: QSAR prediction value

Results with reference substance (positive control):

not applicable

Reported statistics and error estimates:

not applicable

Validity criteria fulfilled:

not applicable

Remarks:

Calculated

Conclusions:

The predicted 48-hour LC50 for Daphnia sp. was 0.861 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 Daphnia sp. The 48 -hour LC50 for Daphnia sp. was predicted to be 0.861 mg/L.

Reference 8

Endpoint:

short-term toxicity to aquatic invertebrates

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.

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):

Daphnia sp.

Details on test organisms:

not applicable

Test type:

not specified

Water media type:

freshwater

Limit test:

no

Total exposure duration:

48 h

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

Duration:

48 h

Dose descriptor:

LC50

Effect conc.:

0.001 mg/L

Nominal / measured:

estimated

Conc. based on:

other: QSAR prediction

Basis for effect:

mortality

Remarks on result:

other: QSAR prediction value

Results with reference substance (positive control):

not applicable

Reported statistics and error estimates:

not applicable

Validity criteria fulfilled:

not applicable

Remarks:

Calculated

Conclusions:

The predicted 48-hour LC50 for Daphnia sp. was 0.00106 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 Daphnia sp. The 48 -hour LC50 for Daphnia sp. was predicted to be 0.00106 mg/L.

Reference 9

Endpoint:

short-term toxicity to aquatic invertebrates

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):

Daphnia sp.

Details on test organisms:

not applicable

Test type:

not specified

Water media type:

freshwater

Limit test:

no

Total exposure duration:

48 h

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

Duration:

48 h

Dose descriptor:

LC50

Effect conc.:

0.029 mg/L

Nominal / measured:

estimated

Conc. based on:

other: QSAR prediction

Basis for effect:

mortality

Remarks on result:

other: QSAR prediction value

Results with reference substance (positive control):

not applicable

Reported statistics and error estimates:

not applicable

Validity criteria fulfilled:

not applicable

Remarks:

Calculated

Conclusions:

The predicted 48-hour LC50 for Daphnia sp. was 0.029 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 Daphnia sp. The 48 -hour LC50 for Daphnia sp. was predicted to be 0.029 mg/L.

Reference 10

Endpoint:

short-term toxicity to aquatic invertebrates

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.

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):

Daphnia sp.

Details on test organisms:

not applicable

Test type:

not specified

Water media type:

freshwater

Limit test:

no

Total exposure duration:

48 h

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

Duration:

48 h

Dose descriptor:

LC50

Effect conc.:

0.001 mg/L

Nominal / measured:

estimated

Conc. based on:

other: QSAR prediction

Basis for effect:

mortality

Remarks on result:

other: QSAR prediction value

Results with reference substance (positive control):

not applicable

Reported statistics and error estimates:

not applicable

Validity criteria fulfilled:

not applicable

Remarks:

Calculated

Conclusions:

The predicted 48-hour LC50 for Daphnia sp. was 0.00105 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 Daphnia sp. The 48 -hour LC50 for Daphnia sp. was predicted to be 0.00105 mg/L.

Reference 11

Endpoint:

short-term toxicity to aquatic invertebrates

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.

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):

Daphnia sp.

Details on test organisms:

not applicable

Test type:

not specified

Water media type:

freshwater

Limit test:

no

Total exposure duration:

48 h

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

Duration:

48 h

Dose descriptor:

LC50

Effect conc.:

0.021 mg/L

Nominal / measured:

estimated

Conc. based on:

other: QSAR prediction

Basis for effect:

mortality

Remarks on result:

other: QSAR prediction value

Results with reference substance (positive control):

not applicable

Reported statistics and error estimates:

not applicable

Validity criteria fulfilled:

not applicable

Remarks:

Calculated

Conclusions:

The predicted 48-hour LC50 for Daphnia sp. was 0.021 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 Daphnia sp. The 48 -hour LC50 for Daphnia sp. was predicted to be 0.021 mg/L.

Reference 12

Endpoint:

short-term toxicity to aquatic invertebrates

Type of information:

experimental study

Adequacy of study:

key study

Study period:

10-10-2000 to 13-12-2000

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: This is a GLP compliant, guideline study. There are minor restrictions in design and/or reporting but it is otherwise adequate for assessment.

Qualifier:

according to guideline

Guideline:

OECD Guideline 202 (Daphnia sp. Acute Immobilisation Test)

Deviations:

not specified

GLP compliance:

yes (incl. QA statement)

Remarks:

Infracor

Analytical monitoring:

yes

Details on sampling:

Samples of test substance were tested to determine their concentrations at 0 and 48 h.

Vehicle:

not specified

Details on test solutions:

Six concentrations of test substance and one control were prepared. The method of test solution preparation was not reported.

Test organisms (species):

Daphnia magna

Details on test organisms:

Daphnia magna Straus, Clone 5 were bred in-house. Females were separated from the offspring 24 h before the start of the test. The litter produced overnight were used for the test.

Test type:

static

Water media type:

freshwater

Limit test:

no

Total exposure duration:

48 h

Hardness:

250 mg/L CaCo3

Test temperature:

20 +- 1 ⁰C

pH:

At 48 h, pH ranged between 8.0 - 8.1

Dissolved oxygen:

At 48 h, 95 - 101 %

Salinity:

Not applicable

Nominal and measured concentrations:

Measured. 0.40, 0.35, 0.97, 1.26, 1.75, 4.63 mg/L

Details on test conditions:

Test vessels were 25 mL test tubes, they were filled with 20 mL of test solution and closed tightly. Six concentrations of test substance and 1 control were tested. 20 organisms were used in 4 parallel sets of 5. There was no aeration or feeding during the test and the organisms were kept in darkness.

Reference substance (positive control):

yes

Remarks:

potassium dichromate

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

> 3.1 mg/L

Nominal / measured:

meas. (geom. mean)

Conc. based on:

test mat.

Basis for effect:

mobility

Results with reference substance (positive control):

1.0 mg/L potassium dichromate caused 45% immobilisation at 24 h. 2.0 mg/L potassium dichromate caused 100% immobilisation at 24 h.

Reported statistics and error estimates:

Not reported

Validity criteria fulfilled:

yes

Conclusions:

The 48 h EC50 for Daphnia magna was > 3.10 mg/L.

Executive summary:

The 48 h EC50 for Daphnia magna was > 3.10 mg/L. This study is GLP compliant and follows a standard guideline. There are minor restrictions in design and/or reporting but it is otherwise adequate for assessment. The study is therefore considered reliable for assessment and date from it can be read across to other members of the category.

Reference 13

Endpoint:

short-term toxicity to aquatic invertebrates

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2009

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: GLP, guideline, available as an unpublished report, acceptable with restrictions

Qualifier:

according to guideline

Guideline:

OECD Guideline 202 (Daphnia sp. Acute Immobilisation 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

Analytical monitoring:

yes

Details on sampling:

At the start of the definitive test, one sample was taken from the freshly-prepared control and test media; after 48hrs, the content of the replicate vessels for each group were pooled and further samples taken for analysis.

Vehicle:

no

Details on test solutions:

The appropriate volume of the test substance, corrected for a density of 0.77 g/mL and purity of 99.6% was added directly to a volumetric flask containing 1 litre of dilution medium, to give an initial concentration of 100 mg/L. The mixture was stirred overnight and left to stand for 4 hours. An aliquot of this mixture was removed from the lower mid-water portion of the resultant mixture for use in the test as a WAF.

Test organisms (species):

Daphnia magna

Details on test organisms:

Daphnia magna were cultured in-house. Stock cultures were maintained in glass vesslels containing approximately 0.5-0.8 litres of Elendt M4 culture medium in a temperature controlled laboratory at 20 ± 2°C, photoperiod of 16 hours light: 8 hours dark. Culture medium was renewed 3 times a week. 4 replicates of 5 individuals per test vessle were exposed in each control and test group.

Test type:

static

Water media type:

freshwater

Total exposure duration:

48 h

Post exposure observation period:

None

Hardness:

270mg/L

Test temperature:

19.8 - 21.1°C

pH:

7.67-7.87

Dissolved oxygen:

98 - 107 %ASV

Salinity:

Not applicable

Nominal and measured concentrations:

Water accommodated fraction: 100 mg/L

Details on test conditions:

Daphnia, less than 24 hours old were exposed to the test concentration and test medium. 5 individuals in 4 replicates were used. A photoperiod of 16:8 light:dark was used. Daphnia were exposed to the test or control medium for a period of 48 hours without renewal of test media.

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

> 100 other: mg/L WAF

Nominal / measured:

nominal

Details on results:

The WAF loading rate of 100 mg/L did not have an affect on the Daphnia, as such the EC50 can be concluded to be >100 mg/L

Results with reference substance (positive control):

No data reported

Reported statistics and error estimates:

No data reported

Validity criteria fulfilled:

yes

Conclusions:

The EC50 (48 hours) of Dodecene (97280-83-6) was >100 mg/L

Executive summary:

Due to the low solubility of Dodecene (97280-83-6), the Daphnia were exposed to the test substance as a Water Accommodated Fraction (WAF). This approached is defined as suitable for use for low solubile substances in the OECD 23: Guidance document on aquatic toxicity testing of difficult substances and mixtures. The study followed OECD guideline 202. The WAF loading rate of 100 mg/L was not shown to have an effect on the Daphnia and so a EC50 (48 hours) of >100 mg/L was reported.

Description of key information

Two studies were available for the stream Dodecene, branched (CAS97280 -83 -6), predominant carbon number of C12. Huntingdon Life Sciences (2009a) report that due to the low solubility of the test substance a WAF method was used to prepare the stock solution. The 48 hour EC50 was determined to be > 100 mg/L WAF. The second stiudy, Infracor (2000), provided no detail on how the stock solution was prepared, however the exposure concentrations were confirmed by analysis at the start and end of the test. The highest exposure concentration which could be produced was 3.1 mg/L (geometric mean). No effects were observed at any test concentrations, so the 48 hour EC50 was therefore determined to be > 3.1 mg/L.

In the absence of measured data for the other category members, ECOSAR predictions (part of EPISuite V4.0) were used to predict toxicity based on representative members of the category. 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 predicted 48 hour LC50 values for aquatic invertebrates range from  0.0000271 to 0.861 mg/L.

 

In addition to the experimental and 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 v4.0 computer model. PETROTOX is a well-documented and peer reviewed model that is widely used across the chemicals industry. The predicted EL50 values for Daphnia magna ranged from 5.18 to >1000 mg/L.

Additional information

ECOSAR:

ECOSAR (part of EPISuite V4.0) was used to predict toxicity based on representative members of the category. 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 48 hour LC50 values for aquatic invertebrates 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)
Short-term toxicity testing on aquatic inverts (48 h LC50, mg/L)	0.861	0.029	0.021	0.029	0.00105	0.00106	0.0000271*

* Chemical may not be soluble enough to measure this predicted effect. If the effect level exceeds the water solubility by 10x, typically no effects at saturation (NES) are reported

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.	LL50 / EL50 (mg/L)
Daphnia magna	C8	5.18
Daphnia magna	C12	>1000
Daphnia magna	C16	>1000
Daphnia magna	C20	>1000