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Toxicity to aquatic algae and cyanobacteria

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Endpoint:
toxicity to aquatic algae and cyanobacteria
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 0.960
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):
Raphidocelis subcapitata (previous names: Pseudokirchneriella subcapitata, Selenastrum capricornutum)
Test type:
other: QSAR
Total exposure duration:
72 h
Key result
Duration:
72 h
Dose descriptor:
EL50
Effect conc.:
20.6 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
growth rate
Remarks on result:
other: QSAR predicted value
Key result
Duration:
72 h
Dose descriptor:
EL10
Effect conc.:
3.94 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
growth rate
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted 72-h EL50 (growth rate) and 72-h EL10 (growth rate) for P. subcapitata were 20.6 and 3.94 mg/L, respectively.
Executive summary:

The QSAR predicted 72-h EL50 (growth rate) and 72-h EL10 (growth rate) of the UVCB substance for P. subcapitata were 20.6 and 3.94 mg/L, respectively. 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:
toxicity to aquatic algae and cyanobacteria
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):
Raphidocelis subcapitata (previous names: Pseudokirchneriella subcapitata, Selenastrum capricornutum)
Test type:
other: QSAR
Total exposure duration:
72 h
Key result
Duration:
72 h
Dose descriptor:
EL50
Effect conc.:
9.48 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
growth rate
Remarks on result:
other: QSAR predicted value
Key result
Duration:
72 h
Dose descriptor:
EL10
Effect conc.:
1.82 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
growth rate
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted 72-h EL50 (growth rate) and 72-h EL10 (growth rate) for P. subcapitata were 9.48 and 1.82 mg/L, respectively.
Executive summary:

The QSAR predicted 72-h EL50 (growth rate) and 72-h EL10 (growth rate) of the UVCB substance for P. subcapitata were 9.48 and 1.82 mg/L, respectively. 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:
toxicity to aquatic algae and cyanobacteria
Type of information:
(Q)SAR
Adequacy of study:
key study
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):
Raphidocelis subcapitata (previous names: Pseudokirchneriella subcapitata, Selenastrum capricornutum)
Test type:
other: QSAR
Total exposure duration:
72 h
Key result
Duration:
72 h
Dose descriptor:
EL50
Effect conc.:
8.13 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
growth rate
Remarks on result:
other: QSAR predicted value
Key result
Duration:
72 h
Dose descriptor:
EL10
Effect conc.:
1.56 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
growth rate
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted 72-h EL50 (growth rate) and 72-h EL10 (growth rate) for P. subcapitata were 8.13 and 1.56 mg/L, respectively.
Executive summary:

The QSAR predicted 72-h EL50 (growth rate) and 72-h EL10 (growth rate) of the UVCB substance for P. subcapitata were 8.13 and 1.56 mg/L, respectively. 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:
toxicity to aquatic algae and cyanobacteria
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 0.960
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):
Raphidocelis subcapitata (previous names: Pseudokirchneriella subcapitata, Selenastrum capricornutum)
Test type:
other: QSAR
Total exposure duration:
72 h
Key result
Duration:
72 h
Dose descriptor:
EL50
Effect conc.:
17.5 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
growth rate
Remarks on result:
other: QSAR predicted value
Key result
Duration:
72 h
Dose descriptor:
EL10
Effect conc.:
3.35 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
growth rate
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted 72-h EL50 (growth rate) and 72-h EL10 (growth rate) for P. subcapitata were 17.5 and 3.35 mg/L, respectively.
Executive summary:

The QSAR predicted 72-h EL50 (growth rate) and 72-h EL10 (growth rate) of the UVCB substance for P. subcapitata were 17.5 and 3.35 mg/L, respectively. 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:
toxicity to aquatic algae and cyanobacteria
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):
Raphidocelis subcapitata (previous names: Pseudokirchneriella subcapitata, Selenastrum capricornutum)
Test type:
other: QSAR
Total exposure duration:
72 h
Key result
Duration:
72 h
Dose descriptor:
EL50
Effect conc.:
11 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
growth rate
Remarks on result:
other: QSAR predicted value
Key result
Duration:
72 h
Dose descriptor:
EL10
Effect conc.:
2.11 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
growth rate
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted 72-h EL50 (growth rate) and 72-h EL10 (growth rate) for P. subcapitata were 11 and 2.11 mg/L, respectively.
Executive summary:

The QSAR predicted 72-h EL50 (growth rate) and 72-h EL10 (growth rate) of the UVCB substance for P. subcapitata were 11 and 2.11 mg/L, respectively. 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

Data on the aquatic toxicity of streams of this category is only available for two streams that were tested in OECD Guideline 201 (Freshwater Alga and Cyanobacteria, Growth Inhibition Test) tests. The 72-hour ErL50 growth rates were 31 and 41 mg/L, and the 72-hour ErL10 growth rates were 12 and 17 mg/L (WAF). The 72-hour ErL50 yield rates were 15 and 20 mg/L, and the 72-hour ErL10 yield rates were 4.2 and 7.7 mg/L (WAF).

In addition to the experimental data, 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 72-h EL50 (growth rate) and 72-h EL10 (growth rate) for P. subcapitata ranged from 8.13 to 20.6 mg/L and from 1.56 to 3.94 mg/L, respectively.

Key value for chemical safety assessment

Additional information

Experimental data:

 

EC 295 -762 -6 / CAS 92128-65-9 (EMBSI, 2021): This is a GLP compliant, guideline study considered adequate for assessment. The estimated EL50 value for Pseudokirchneriella subcapitata 72h growth rate and yield were repectively 31 and 20 mg/L. The estimated EL10 value for Pseudokirchneriella subcapitata 72h growth rate and biomass were repectively 17 and 7.7 mg/L.

EC 270-695-5 / CAS 68476-55-1 (EMBSI, 2021): This is a GLP compliant, guideline study considered adequate for assessment. The estimated EL50 value for Pseudokirchneriella subcapitata 72h growth rate and yield were repectively 41 and 15 mg/L. The estimated EL10 value for Pseudokirchneriella subcapitata 72h growth rate and biomass were repectively 12 and 4.2 mg/L.

QSAR data:

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) EL10 (mg/L)
Pseudokirchneriella subcapitata 92128-65-9 295-762-6 11.0 2.11
Pseudokirchneriella subcapitata 64742-49-0 265-151-9 8.13 1.56
Pseudokirchneriella subcapitata 64741-84-0 265-086-6 9.48 1.82
Pseudokirchneriella subcapitata 68476-55-1 270-695-5 17.5 3.35
Pseudokirchneriella subcapitata 102110-14-5 310-012-0 20.6 3.94