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Ecotoxicological information

Long-term toxicity to aquatic invertebrates

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Endpoint:
long-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 Concentration (%w/w)
MoAr 6 33.64
MoAr 7 15.72
MoAr 8 8.92
MoAr 9 1.46
MoAr 10 2.39
MoAr 11 0.13
NMoAr 9 0.83
n-CC5 5 4.39
n-CC5 6 1.4
n-CC5 7 0.59
n-CC6 6 0.64
n-CC6 7 0.45
n-P 5 3.93
n-P 6 1.61
n-P 7 0.39
i-P 5 4.38
i-P 6 0.87
i-P 7 0.92
i-P 12 0.13
n-Olefin 5 10.52
n-Olefin 6 0.32
n-Olefin 7 0.39
n-Olefin 8 0.34
i-Olefin 5 0.96
i-Olefin 6 0.51
i-Olefin 12 0.26
Total 96.09


The constituents that could fit in more than one HC block, or that did not fit in any specific block, were placed in a relavant block that presented the highest toxicity.
Analytical monitoring:
not required
Test organisms (species):
Daphnia magna
Test type:
other: QSAR Calculation
Total exposure duration:
21 d
Reference substance (positive control):
not required
Key result
Duration:
21 d
Dose descriptor:
EL10
Effect conc.:
4.44 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
reproduction
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted 21-d EL10 (reproduction) for D. magna was 4.44 mg/L.
Executive summary:

The QSAR predicted 21-d EL10 (reproduction) of the UVCB substance for Daphnia magna was 4.44 mg/L. The model used for the calculations was the Petrotox model. Petrotox is a well-documented and peer reviewed model that is widely used across the chemicals industry. The model used for the prediction 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.

Endpoint:
long-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 Concentration (%w/w)
MoAr 6 0.77
MoAr 7 29.54
MoAr 8 23.31
MoAr 9 12.51
MoAr 10 5.18
MoAr 11 1.12
NMoAr 9 6.5
n-CC5 7 0.18
n-CC6 7 0.52
n-CC6 8 0.11
n-CC6 9 0.14
n-Olefin 7 0.13
n-Olefin 8 0.24
n-Olefin 11 1.67
n-P 7 0.76
n-P 8 0.28
n-P 12 0.21
i-P 8 0.71
i-P 9 0.23
i-P 11 0.19
i-P 12 0.74
Total 85.04

The constituents that could fit in more than one HC block, or that did not fit in any specific block, were placed in a relavant block that presented the highest toxicity.
Analytical monitoring:
not required
Test organisms (species):
Daphnia magna
Test type:
other: QSAR Calculation
Total exposure duration:
21 d
Reference substance (positive control):
not required
Key result
Duration:
21 d
Dose descriptor:
EL10
Effect conc.:
1.62 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
reproduction
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted 21-d EL10 (reproduction) for D. magna was 1.62 mg/L.
Executive summary:

The QSAR predicted 21-d EL10 (reproduction) of the UVCB substance for Daphnia magna was 1.62 mg/L. The model used for the prediction 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.

Endpoint:
long-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 Concentration (%w/w)
DiAr 10 0.12
i-P 7 0.11
i-P 8 2.01
i-P 9 0.58
MoAr 6 1.01
MoAr 7 41.85
MoAr 8 27.32
MoAr 9 5.61
MoAr 10 0.61
MoAr 11 0.64
n-CC5 7 1.82
n-CC5 8 0.52
n-CC6 7 3.24
n-CC6 8 1.85
n-CC6 9 0.39
NMoAr 10 0.21
n-Olefin 8 0.1
n-Olefin 9 0.12
n-P 7 1.9
n-P 8 1.29
n-P 9 0.57
Poly-N 10 2.06

Total 93.93

The constituents that could fit in more than one HC block, or that did not fit in any specific block, were placed in a relevant block that presented the highest toxicity.
Analytical monitoring:
not required
Test organisms (species):
Daphnia magna
Test type:
other: QSAR Calculation
Total exposure duration:
21 d
Reference substance (positive control):
not required
Key result
Duration:
21 d
Dose descriptor:
EL10
Effect conc.:
1.92 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
reproduction
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted 21-d EL10 (reproduction) for D. magna was 1.92 mg/L.
Executive summary:

The QSAR predicted 21-d EL10 (reproduction) of the UVCB substance for Daphnia magna was 1.92 mg/L. The model used for the prediction 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.

Endpoint:
long-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 Concentration (%w/w)
DiAr 11 0.42
i-Olefin 4 0.18
i-Olefin 5 2.08
i-Olefin 6 0.13
i-P 5 4.8
i-P 6 3.31
i-P 7 1.03
i-P 11 0.65
i-P 12 2.46
i-P 13 0.17
MoAr 6 26.76
MoAr 7 12.12
MoAr 8 7.93
MoAr 10 0.18
MoAr 11 0.79
MoAr 12 0.14
n-CC5 5 1.8
n-CC5 6 2.3
n-CC5 7 0.61
n-Olefin 4 1.45
n-Olefin 5 5.91
n-Olefin 6 1.62
n-Olefin 7 0.17
n-Olefin 10 0.2
n-Olefin 11 0.31
n-P 4 0.31
n-P 5 6.94
n-P 6 2.37
n-P 7 0.79
n-P 8 0.23
n-P 11 2.82
Poly-N 10 0.26

Total 91.24


The constituents that could fit in more than one HC block, or that did not fit in any specific block, were placed in a relavant block that presented the highest toxicity.
Analytical monitoring:
not required
Test organisms (species):
Daphnia magna
Test type:
other: QSAR Calculation
Total exposure duration:
21 d
Reference substance (positive control):
not required
Key result
Duration:
21 d
Dose descriptor:
EL10
Effect conc.:
2.67 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
reproduction
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted 21-d EL10 (reproduction) for D. magna was 2.67 mg/L.
Executive summary:

The QSAR predicted 21-d EL10 (reproduction) of the UVCB substance for Daphnia magna was 2.67 mg/L. The model used for the prediction 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.

Endpoint:
long-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 Concentration (%w/w)
n-P 7 3.65
n-P 8 1.19
n-P 9 0.13
n-Olefin 8 0.36
NMoAr 9 0.1
n-CC5 7 0.34
n-CC6 7 0.16
n-CC6 9 0.14
MoAr 6 1.19
MoAr 7 29.82
MoAr 8 34.65
MoAr 9 11.52
MoAr 10 0.24
i-P 7 8.55
i-P 8 3.28
i-P 9 0.23

Total 95.55


The constituents that could fit in more than one HC block, or that did not fit in any specific block, were placed in a relavant block that presented the highest toxicity.
Analytical monitoring:
not required
Test organisms (species):
Daphnia magna
Test type:
other: QSAR Calculation
Total exposure duration:
21 d
Reference substance (positive control):
not required
Key result
Duration:
21 d
Dose descriptor:
EL10
Effect conc.:
2.63 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
reproduction
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted 21-d EL10 (reproduction) for D. magna was 2.63 mg/L.
Executive summary:

The QSAR predicted 21-d EL10 (reproduction) of the UVCB substance for Daphnia magna was 2.63 mg/L. The model used for the prediction 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.

Endpoint:
long-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 Concentration (%w/w)
MoAr 7 18.09
MoAr 8 31.77
MoAr 9 23.83
MoAr 10 3.25
NMoAr 9 3.84
n-CC5 8 0.23
n-CC5 9 0.32
n-CC6 8 0.77
n-CC6 9 0.28
n-P 8 0.77
n-P 9 0.54
n-P 10 0.22
i-P 7 0.14
i-P 8 0.28
i-P 9 0.68
n-Olefin 8 0.11
n-Olefin 10 0.21
n-Olefin 11 0.22
n-Olefin 12 0.11
Total 85.66


The constituents that could fit in more than one HC block, or that did not fit in any specific block, were placed in a relevant block that presented the highest toxicity.
Analytical monitoring:
not required
Test organisms (species):
Daphnia magna
Test type:
other: QSAR Calculation
Total exposure duration:
21 d
Reference substance (positive control):
not required
Key result
Duration:
21 d
Dose descriptor:
EL10
Effect conc.:
1.73 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
reproduction
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted 21-d EL10 (reproduction) for D. magna was 1.73 mg/L.
Executive summary:

The QSAR predicted 21-d EL10 (reproduction) of the UVCB substance for Daphnia magna was 1.73 mg/L. The model used for the prediction 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.

Endpoint:
long-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 Concentration (%w/w)
DiAr 10 0.53
i-P 5 1.87
i-P 6 3.85
i-P 8 0.25
i-P 9 0.11
i-P 10 0.15
i-P 11 0.22
i-P 12 0.3
MoAr 6 0.62
MoAr 7 21
MoAr 8 18.1
MoAr 9 12.67
MoAr 10 1.78
MoAr 11 0.66
n-CC5 5 2.24
n-CC5 6 0.21
n-CC5 7 0.18
n-CC5 9 0.29
n-CC6 7 0.4
n-CC6 8 0.14
NMoAr 9 2.01
n-Olefin 5 2.52
n-Olefin 9 0.23
n-Olefin 10 3.81
n-Olefin 11 0.66
n-P 4 0.14
n-P 5 3.22
n-P 6 1.42
n-P 7 0.17
n-P 8 0.26
Poly-N 10 1.49

Total 81.54

The constituents that could fit in more than one HC block, or that did not fit in any specific block, were placed in a relevant block that presented the highest toxicity.
Analytical monitoring:
not required
Test organisms (species):
Daphnia magna
Test type:
other: QSAR Calculation
Total exposure duration:
21 d
Reference substance (positive control):
not required
Key result
Duration:
21 d
Dose descriptor:
EL10
Effect conc.:
1.21 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
reproduction
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted 21-d EL10 (reproduction) for D. magna was 1.21 mg/L.
Executive summary:

The QSAR predicted 21-d EL10 (reproduction) of the UVCB substance for Daphnia magna was 1.21 mg/L. The model used for the prediction 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.

Endpoint:
long-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 Concentration (%w/w)
DiAr 10 1.17
i-Olefin 5 0.49
i-P 5 0.14
i-P 6 2.7
i-P 7 0.3
MoAr 6 29.51
MoAr 7 19.19
MoAr 8 13.66
MoAr 9 6.31
MoAr 10 2.37
n-CC5 5 0.24
n-CC5 6 0.77
n-CC5 7 0.6
n-CC5 9 0.24
n-CC6 7 0.69
n-CC6 8 0.12
NMoAr 9 0.38
n-Olefin 5 4.9
n-Olefin 6 1.4
n-Olefin 10 1.72
n-P 5 1.24
n-P 6 1.31
n-P 7 0.69
n-P 8 0.18
n-P 10 0.27
n-P 16 0.66
Poly-N 10 1.29

Total 92.56

The constituents that could fit in more than one HC block, or that did not fit in any specific block, were placed in a relevant block that presented the highest toxicity.
Analytical monitoring:
not required
Test organisms (species):
Daphnia magna
Test type:
other: QSAR Calculation
Total exposure duration:
21 d
Reference substance (positive control):
not required
Key result
Duration:
21 d
Dose descriptor:
EL10
Effect conc.:
2.37 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
reproduction
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted 21-d EL10 (reproduction) for D. magna was 2.37 mg/L.
Executive summary:

The QSAR predicted 21-d EL10 (reproduction) of the UVCB substance for Daphnia magna was 2.37 mg/L. The model used for the prediction 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.

Endpoint:
long-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 Concentration (%w/w)
DiAr 10 0.38
i-Olefin 5 1.85
i-Olefin 7 1.29
i-Olefin 8 0.88
i-P 5 2.33
i-P 6 1.72
i-P 7 0.24
i-P 9 0.22
MoAr 6 33.03
MoAr 7 13.52
MoAr 8 9.4
MoAr 9 3.03
MoAr 10 1.22
MoAr 11 0.57
n-CC5 5 0.47
n-CC5 6 0.62
n-CC5 7 0.18
n-CC5 8 0.15
n-CC6 6 0.34
n-CC6 7 0.3
n-CC6 10 0.14
NMoAr 9 0.12
n-Olefin 4 0.14
n-Olefin 5 7
n-Olefin 6 0.88
n-Olefin 9 0.35
n-Olefin 10 7.19
n-Olefin 11 1.31
n-P 5 3.72
n-P 6 1.09
n-P 7 0.31
n-P 8 0.13

Total 94.12

The constituents that could fit in more than one HC block, or that did not fit in any specific block, were placed in a relevant block that presented the highest toxicity.
Analytical monitoring:
not required
Test organisms (species):
Daphnia magna
Test type:
other: QSAR Calculation
Total exposure duration:
21 d
Reference substance (positive control):
not required
Key result
Duration:
21 d
Dose descriptor:
EL10
Effect conc.:
1.49 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
reproduction
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted 21-d EL10 (reproduction) for D. magna was 1.49 mg/L.

Executive summary:

The QSAR predicted 21-d EL10 (reproduction) of the UVCB substance for Daphnia magna was 1.49 mg/L. The model used for the prediction 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.

Endpoint:
long-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 Concentration (%w/w)
DiAr 10 0.32
i-P 8 0.9
i-P 9 0.1
MoAr 7 38.21
MoAr 8 23.2
MoAr 9 7.3
MoAr 10 1.33
MoAr 11 1.98
n-CC5 7 1.41
n-CC5 8 1.24
n-CC6 7 2.2
n-CC6 8 1.27
n-CC6 9 0.24
NMoAr 9 2.53
n-Olefin 8 0.15
n-Olefin 9 0.15
n-Olefin 11 0.31
n-P 7 1.6
n-P 8 0.73
n-P 9 0.26
n-P 10 0.16
Poly-N 10 5.89
Poly-N 11 1.14

Total 92.58

The constituents that could fit in more than one HC block, or that did not fit in any specific block, were placed in a relevant block that presented the highest toxicity.
Analytical monitoring:
not required
Test organisms (species):
Daphnia magna
Test type:
other: QSAR Calculation
Total exposure duration:
21 d
Reference substance (positive control):
not required
Key result
Duration:
21 d
Dose descriptor:
EL10
Effect conc.:
1.6 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
reproduction
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted 21-d EL10 (reproduction) for D. magna was 1.60 mg/L.
Executive summary:

The QSAR predicted 21-d EL10 (reproduction) of the UVCB substance for Daphnia magna was 1.60 mg/L. The model used for the prediction 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.

Endpoint:
long-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 Concentration (%w/w)
DiAr 10 0.31
i-Olefin 5 3.94
i-Olefin 6 0.4
i-P 5 1.15
i-P 6 0.6
i-P 7 0.79
MoAr 6 40.49
MoAr 7 14.2
MoAr 8 8.58
MoAr 9 1.84
MoAr 10 0.5
MoAr 11+ 0.12
n-CC5 5 3.42
n-CC5 6 1.15
n-CC5 7 0.22
n-CC6 6 0.55
n-CC6 7 0.16
NMoAr 9 1.01
n-Olefin 4 0.6
n-Olefin 5 6.67
n-Olefin 6 0.32
n-Olefin 10 2.53
n-Olefin 11 0.34
n-P 5 2.83
n-P 6 0.85
n-P 7 0.18
n-P 11 0.52
Poly-N 10 0.61

Total 94.88


The constituents that could fit in more than one HC block, or that did not fit in any specific block, were placed in a relavant block that presented the highest toxicity.
Analytical monitoring:
not required
Test organisms (species):
Daphnia magna
Test type:
other: QSAR Calculation
Total exposure duration:
21 d
Reference substance (positive control):
not required
Key result
Duration:
21 d
Dose descriptor:
EL10
Effect conc.:
2.65 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
reproduction
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted 21-d EL10 (reproduction) for D. magna was 2.65 mg/L.
Executive summary:

The QSAR predicted 21-d EL10 (reproduction) of the UVCB substance for Daphnia magna was 2.65 mg/L. The model used for the prediction 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.

Endpoint:
long-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 Concentration (%w/w)
i-Olefin 5 4.31
i-Olefin 6 0.62
i-P 5 2.87
i-P 6 1.49
i-P 7 1.14
MoAr 6 38.94
MoAr 7 13.47
MoAr 8 7.92
MoAr 9 2.35
MoAr 10 2.89
n-CC5 5 2.48
n-CC5 6 1.15
n-CC5 7 0.21
n-CC5 8 0.14
n-CC5 9 0.13
n-CC6 6 0.68
n-CC6 7 0.32
NMoAr 9 0.7
n-Olefin 5 6.67
n-Olefin 6 0.42
n-Olefin 7 0.11
n-Olefin 10 0.14
n-Olefin 11 0.22
n-P 5 4.67
n-P 6 1.83
n-P 7 0.32

Total 96.18

The constituents that could fit in more than one HC block, or that did not fit in any specific block, were placed in a relevant block that presented the highest toxicity.
Analytical monitoring:
not required
Test organisms (species):
Daphnia magna
Test type:
other: QSAR Calculation
Total exposure duration:
21 d
Reference substance (positive control):
not required
Key result
Duration:
21 d
Dose descriptor:
EL10
Effect conc.:
4.39 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
reproduction
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted 21-d EL10 (reproduction) for D. magna was 4.39 mg/L.
Executive summary:

The QSAR predicted 21-d EL10 (reproduction) of the UVCB substance for Daphnia magna was 4.39 mg/L. The model used for the prediction 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.

Description of key information

The aquatic toxicity 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 substances of this category fit within the criteria of the model and there are no reservations about the validity of the model runs. The predicted EL10 values for Daphnia magna ranged from 1.21 to 4.44 mg/L.

 

Key value for chemical safety assessment

Additional information

 
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 CAS No. EC No.

EL10 (mg/L)

Daphnia magna

68527-23-1 271-264-4 1.73
Daphnia magna 64742-83-2 265-187-5 4.44
Daphnia magna 64742-91-2 265-194-3 1.62
Daphnia magna 68477-53-2 270-736-7 2.67
Daphnia magna 68516-20-1  271-138-9 2.63
Daphnia magna 68527-26-4 271-266-5 1.21
Daphnia magna 92045-61-9 295-443-1 2.65
Daphnia magna 68477-39-4 270-728-3 1.92
Daphnia magna 90989-43-8 292-699-6  1.6
Daphnia magna 68606-10-0 271-726-5 2.37
Daphnia magna 94114-03-1 302-639-3 4.39
Daphnia magna 68921-67-5 272-951-1 1.49