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Short-term toxicity to aquatic invertebrates

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Endpoint:
short-term toxicity to aquatic invertebrates
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 Concentration (%w/w)
MoAr 6 0.960
n-CC5 5 14.35
n-P 4 2.9
n-P 5 33.49
n-P 6 0.96
i-P 5 33.49
i-P 6 12.9
i-Olefin 5 1.0
Total 100.00

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
Total exposure duration:
48 h
Reference substance (positive control):
not required
Key result
Duration:
48 h
Dose descriptor:
EL50
Effect conc.:
48.7 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 48-h EL50 (mobility) for D. magna was 48.7 mg/L.
Executive summary:

The QSAR predicted 48-h EL50 (mobility) of the UVCB substance for D. magna was 48.7 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.

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 Concentration (%w/w)
MoAr 6 0.669
n-CC5 5 3.29
n-CC5 6 17.2
n-CC5 7 1.94
n-CC6 6 3.63
n-CC6 7 0.154
n-Olefin 6 0.138
i-Olefin 6 0.361
i-Olefin 7 0.188
n-P 4 0.527
n-P 5 1.40
n-P 6 25.2
n-P 7 0.505
i-P 5 0.437
i-P 6 20.3
i-P 7 23.5
Total 99.5

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
Total exposure duration:
48 h
Reference substance (positive control):
not required
Key result
Duration:
48 h
Dose descriptor:
EL50
Effect conc.:
22.5 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 48-h EL50 (mobility) for D. magna was 22.5 mg/L.
Executive summary:

The QSAR predicted 48-h EL50 (mobility) of the UVCB substance for D. magna was 22.5 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.

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 Concentration (%w/w)
MoAr 6 3.89
n-CC5 6 43.5
n-CC5 7 8.55
n-CC6 6 12.8
n-CC6 7 0.370
n-P 6 17.00
n-P 7 1.87
i-P 6 0.74
i-P 7 10.8
Total 99.5

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
Total exposure duration:
48 h
Reference substance (positive control):
not required
Key result
Duration:
48 h
Dose descriptor:
EL50
Effect conc.:
19.3 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 48-h EL50 (mobility) for D. magna was 19.3 mg/L.
Executive summary:

The QSAR predicted 48-h EL50 (mobility) of the UVCB substance for D. magna was 19.3 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.

Endpoint:
short-term toxicity to aquatic invertebrates
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 Concentration (%w/w)
MoAr 6 0.960
n-CC5 5 56.8
n-CC5 6 0.5
n-P 5 4.10
n-P 6 4.08
i-P 5 3.86
i-P 6 29.7
Total 99.97

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
Total exposure duration:
48 h
Reference substance (positive control):
not required
Key result
Duration:
48 h
Dose descriptor:
EL50
Effect conc.:
41.5 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 48-h EL50 (mobility) for D. magna was 41.5 mg/L.
Executive summary:

The QSAR predicted 48-h EL50 (mobility) of the UVCB substance for D. magna was 41.5 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.

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 Concentration (%w/w)
MoAr 6 3.13
n-CC5 5 31.6
n-CC5 6 6.96
n-CC5 7 1.80
n-CC6 6 31.4
n-CC6 7 1.00
n-P 4 5.14
n-P 5 5.14
n-P 6 3.38
n-P 7 1.90
i-P 4 0.180
i-P 5 2.19
i-P 6 4.74
i-P 7 1.22
Total 99.7

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
Total exposure duration:
48 h
Reference substance (positive control):
not required
Key result
Duration:
48 h
Dose descriptor:
EL50
Effect conc.:
26.2 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 48-h EL50 (mobility) for D. magna was 26.2 mg/L.
Executive summary:

The QSAR predicted 48-h EL50 (mobility) of the UVCB substance for D. magna was 26.2 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.

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 48-h EL50 (mobility) for D. magna ranged from 19.3 to 48.7 mg/L.

 

Key value for chemical safety assessment

Additional information

 

The PETROTOX v4.0 computer model combines a partitioning model used to predict 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. EL50 (mg/L)
Daphnia magna 92128-65-9 295-762-6 26.2
Daphnia magna 64742-49-0 265-151-9 19.3
Daphnia magna 64741-84-0 265-086-6 22.5
Daphnia magna 68476-55-1 270-695-5 41.5
Daphnia magna 102110-14-5 310-012-0 48.7