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The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

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Ecotoxicological information

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 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 7 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 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.:
9.82 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.:
1.88 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 9.82 and 1.88 mg/L, respectively.
Executive summary:

The QSAR predicted 72-h EL50 (growth rate) and 72-h EL10 (growth rate) of the UVCB substance for Pseudokirchneriella subcapitata were 9.82 and 1.88 mg/L, respectively. The model used for the predictions 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 0.77
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 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.:
3.57 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.:
0.685 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 3.57 and 0.685 mg/L, respectively.
Executive summary:

The QSAR predicted 72-h EL50 (growth rate) and 72-h EL10 (growth rate) of the UVCB substance for Pseudokirchneriella subcapitata were 3.57 and 0.685 mg/L, respectively. The model used for the predictions 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)
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):
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.:
4.8 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
biomass
Remarks on result:
other: QSAR predicted value
Key result
Duration:
72 h
Dose descriptor:
EL10
Effect conc.:
0.523 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
biomass
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 4.80 and 0.523 mg/L, respectively.
Executive summary:

The QSAR predicted 72-h EL50 (growth rate) and 72-h EL10 (growth rate) of the UVCB substance for Pseudokirchneriella subcapitata were 4.80 and 0.523 mg/L, respectively. The model used for the predictions 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)
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 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.:
7.16 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.:
1.05 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 7.16 and 1.05 mg/L, respectively.
Executive summary:

The QSAR predicted 72-h EL50 (growth rate) and 72-h EL10 (growth rate) of the UVCB substance for Pseudokirchneriella subcapitata were 7.16 and 1.05 mg/L, respectively. The model used for the predictions 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)
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 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.:
5.79 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.:
1.11 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 5.79 and 1.11 mg/L, respectively.
Executive summary:

The QSAR predicted 72-h EL50 (growth rate) and 72-h EL10 (growth rate) of the UVCB substance for Pseudokirchneriella subcapitata were 5.79 and 1.11 mg/L, respectively. The model used for the predictions 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 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):
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.:
3.8 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.:
0.728 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 3.80 and 0.728 mg/L, respectively.
Executive summary:

The QSAR predicted 72-h EL50 (growth rate) and 72-h EL10 (growth rate) of the UVCB substance for Pseudokirchneriella subcapitata were 3.80 and 0.728 mg/L, respectively. The model used for the predictions 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)
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):
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.:
3.07 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.:
0.403 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 3.07 and 0.403 mg/L, respectively.
Executive summary:

The QSAR predicted 72-h EL50 (growth rate) and 72-h EL10 (growth rate) of the UVCB substance for Pseudokirchneriella subcapitata were 3.07 and 0.403 mg/L, respectively. The model used for the predictions 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)
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):
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.:
5.69 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.:
0.831 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 5.69 and 0.831 mg/L, respectively.
Executive summary:

The QSAR predicted 72-h EL50 (growth rate) and 72-h EL10 (growth rate) of the UVCB substance for Pseudokirchneriella subcapitata were 5.69 and 0.831 mg/L, respectively. The model used for the predictions 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)
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):
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.:
3.29 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.:
0.63 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 3.29 and 0.63 mg/L, respectively.

Executive summary:

The QSAR predicted 72-h EL50 (growth rate) and 72-h EL10 (growth rate) of the UVCB substance for Pseudokirchneriella subcapitata were 3.29 and 0.63 mg/L, respectively. The model used for the predictions 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)
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):
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.:
4.08 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.:
0.435 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 4.08 and 0.435 mg/L, respectively.
Executive summary:

The QSAR predicted 72-h EL50 (growth rate) and 72-h EL10 (growth rate) of the UVCB substance for Pseudokirchneriella subcapitata were 4.08 and 0.435 mg/L, respectively. The model used for the predictions 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)
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 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.:
6.69 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.:
0.959 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 6.69 and 0.959 mg/L, respectively.
Executive summary:

The QSAR predicted 72-h EL50 (growth rate) and 72-h EL10 (growth rate) of the UVCB substance for Pseudokirchneriella subcapitata were 6.69 and 0.959 mg/L, respectively. The model used for the predictions 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)
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):
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.:
9.65 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.:
1.85 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 9.65 and 1.85 mg/L, respectively.
Executive summary:

The QSAR predicted 72-h EL50 (growth rate) and 72-h EL10 (growth rate) of the UVCB substance for Pseudokirchneriella subcapitata were 9.65 and 1.85 mg/L, respectively. The model used for the predictions 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:
experimental study
Adequacy of study:
key study
Study period:
19-Jan-2004 to 23-Jan-2004
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: GLP Compliant, guideline, available as unpublished report, acceptable without restriction
Qualifier:
according to guideline
Guideline:
OECD Guideline 201 (Freshwater Alga and Cyanobacteria, Growth Inhibition Test)
Principles of method if other than guideline:
Due to the complex nature and limited water solubility of test substance the following exception to guideline apply for this study. Concentration of test substance in solution not determined prior to use. Test substance analysis performed on samples of the WAFs at start of test (day 0) and at termination (day 4). Initial concentration of test substance was not maintained at 80% in the three lower loading rates throughout the test (this may be due to biological activity or physical processes in the test chambers). It was appropriate to prepare individual treatment solutions by addition the test substance to dilution water and removing the WAF of each mixture for testing, rather than preparing dilutions of a stock solution as outline int he guideline. Test duration was 96 hr instead of 72 hr. Both 72 and 96h endpoints determined. None of the above exceptions are believed to have affected the outcome, integrity, or quality of the study.
GLP compliance:
yes
Specific details on test material used for the study:
EMBSI Identification: MRD-03-769
Industry Stream Name (acronym): Pyrolysis C10+ Fuel Oil (from Pyrolysis Gasoline Distillation)
CAS No. 68513-69-9: Residues, petroleum, steam-cracked light
CAS No. 68921-67-5: Hydrocarbons, ethylene-manuf.-by-product distn. residues
Supplier: Dow Chemical Company Plaquemine, LA
Date Received: July 23, 2003
Expiration Date: July 2008
Description: Amber liquid
Storage Conditions: The neat test substance was stored at room temperature.
Analytical monitoring:
yes
Details on sampling:
Samples of each tratment WAF and control were taken on Day 0 prior to addition of algae and at termination (composite of replicates). Neat test substance characteristed and stability determined by testing facility. Cell density determined for each test and control chamber using hemacytomerter and microscope at 24, 48, 72 and 96 hrs (+ 1hr) after beginning of test. Cell density determinations performed on 3 replicates at each observation interval and the replicates were then discarded. No undissolved test substanced was observed in the test chanmbers during the study. pH of each treatment measured on Day 0 and daily after cell density determinations (composite of the three replicates)
Details on test solutions:
Individual Water Accommodated Fractions were prepared for each treatment. Test substance added to 4.0L of algal nutrient medium augmented with sodium bicarbonate in glass aspirator bottes (capacity 4.5 L). Solutions mixed for 24 hrs using 7% vortex (of static liquid depth). Test solutions removed through the outlet at the bottom of each mixing vessel into 12 replicates of approximately 140 mL in 125 mL Erlenmeyer flasks (no headspace) containing two 14mm glass spherees to facilitate mixing.
Test organisms (species):
Raphidocelis subcapitata (previous names: Pseudokirchneriella subcapitata, Selenastrum capricornutum)
Details on test organisms:
cultured at Envrionmetnal Toxicology Laboratory of the testing facility. Initial strain (#1648) provieed byUTEX. the Culture Collection of Algae MCDB, School of Biological Sciences, The University of Texas at Austin, Austin TX 78712 Lot #20 (Slatn 20B) recevied by lab on 13 feb 01. Algae cultured and tested in approx 300mL of nutrient media prepared with deionised watera nd reagent grade chemicals. Cell counts performed weekly to ensure cells are in log phase of grwoth and to verify that the culture is axenic. Held at 22-25 degrees C under continuous illumination (8000 lux + 20%) provided by cool white flurescent bulbs.
Test type:
static
Total exposure duration:
96 h
Test temperature:
24.5 degrees C
pH:
ranged from 7.5 to 7.6 in test soltuions at test initiation and ranged rom 7.8 to 9.5 at test termination.
Nominal and measured concentrations:
Actual loading rate 0. 0.10, 0.18, 0.46, 1.3, 3.3 mg/L
Details on test conditions:
range finding test not subject to GLP standards. Definitive test: WAFS prepared for each treatment. Test chambers inoculated with algae (1.0 x 10 4 cells/mL) and sealed with ground glass stoppers. Test chambers placed on a shaker table (100 rpm) to keep algae in suspension. Test performed under static conditions with no aeration. Continuous light intensition was 8288 to 8589 lux. EbC50, ErC50 and Confidence intervals for inhibition of growth/growth rate slope determined by probit regression calcualtion of the probit of the growth inhibition/growth rate slope vs the log of the concentration and associated confidence intervals. NOEC based on multiple range tests.
Duration:
96 h
Dose descriptor:
NOELR
Effect conc.:
0.18 mg/L
Nominal / measured:
nominal
Conc. based on:
other: Loading rate
Basis for effect:
growth rate
Remarks on result:
other: 72 hr NOEL at same level 0.18 mg/L
Duration:
96 h
Dose descriptor:
NOEC
Effect conc.:
0.12 mg/L
Nominal / measured:
meas. (not specified)
Conc. based on:
not specified
Basis for effect:
growth rate
Remarks on result:
other: 72 hr also at same rate 0.12 mg/L
Duration:
96 h
Dose descriptor:
EL50
Effect conc.:
2.2 mg/L
Nominal / measured:
nominal
Conc. based on:
other: Loading rate
Basis for effect:
growth rate
Duration:
96 h
Dose descriptor:
EC50
Effect conc.:
1.6 mg/L
Nominal / measured:
meas. (not specified)
Conc. based on:
not specified
Basis for effect:
growth rate
Duration:
96 h
Dose descriptor:
EL50
Effect conc.:
1.2 mg/L
Nominal / measured:
nominal
Conc. based on:
other: Loading rate
Basis for effect:
biomass
Duration:
96 h
Dose descriptor:
EC50
Effect conc.:
0.91 mg/L
Nominal / measured:
meas. (not specified)
Conc. based on:
not specified
Basis for effect:
biomass
Details on results:
After 72 and 96 hrs of exposure to Pyrolysis C10+ Fuel Oil (from Pyrolysis Gasoline Distillation) the following conclusiosn were made:
Effects on groth rate (r) based on actual loading rates: 72hr ErL50 = 2.3 mg/L; 96 hr ErL50 = 2.2 mg/L; Effects on biomass (b) based on actual loading rates: 72 hr EbL50 = 1.3 mg/L, 96hr EbL50 = 1.2 mg/L; effects on growth rate (r) based on measured concentrations: 72 hr ErC50 = 1.7 mg/L, 96 hr ErC50 = 1.6 mg/L; Effects on biomass (b) based on measured concentrationsL 72 hr EbC50 = 0.95 mg/L, 96 hr EbC50 = 0.91 mg/L; 72 and 96 hr NOELR = 0.18 mg/L NOEC 0.12 mg/L (average specific growth rate); 72 and 96 hr NOELR 0.18 mg/L NOEC 0.12 mg/L (area under the growth curves)
Validity criteria fulfilled:
yes
Conclusions:
After 72 and 96 hrs of exposure to Pyrolysis C10+ Fuel Oil (from Pyrolysis Gasoline Distillation) the following conclusiosn were made:
Effects on groth rate (r) based on actual loading rates: 72hr ErL50 = 2.3 mg/L; 96 hr ErL50 = 2.2 mg/L;
Effects on biomass (b) based on actual loading rates: 72 hr EbL50 = 1.3 mg/L, 96hr EbL50 = 1.2 mg/L;
Effects on growth rate (r) based on measured concentrations: 72 hr ErC50 = 1.7 mg/L, 96 hr ErC50 = 1.6 mg/L;
Effects on biomass (b) based on measured concentrations: 72 hr EbC50 = 0.95 mg/L, 96 hr EbC50 = 0.91 mg/L.

NOELR and NOEC were calculated to be:
72 and 96 hr NOELR = 0.18 mg/lL, 72 and 96 hr NOEC 0.12 mg/L (average specific growth rate);
72 and 96 hr NOELR 0.18 mg/L, 72 and 96 hr NOEC 0.12 mg/L (area under the growth curves).
Executive summary:

This is a GLP compliant, guideline study considered adequate for assessment. After 72 and 96 hrs of exposure to Pyrolysis C10+ Fuel Oil (from Pyrolysis Gasoline Distillation) the following conclusiosn were made:

Effects on groth rate (r) based on actual loading rates: 72hr ErL50 = 2.3 mg/L; 96 hr ErL50 = 2.2 mg/L;

Effects on biomass (b) based on actual loading rates: 72 hr EbL50 = 1.3 mg/L, 96hr EbL50 = 1.2 mg/L;

Effects on growth rate (r) based on measured concentrations: 72 hr ErC50 = 1.7 mg/L, 96 hr ErC50 = 1.6 mg/L;

Effects on biomass (b) based on measured concentrations: 72 hr EbC50 = 0.95 mg/L, 96 hr EbC50 = 0.91 mg/L;

NOELR and NOEC were calculated to be:

72 and 96 hr NOELR = 0.18 mg/lL, 72 and 96 hr NOEC 0.12 mg/L (average specific growth rate);

72 and 96 hr NOELR 0.18 mg/L, 72 and 96 hr NOEC 0.12 mg/L (area under the growth curves).

Description of key information

Toxicity to algae experimental data is available for 1 stream within this Category. The ErL50 growth rate was 2.3 mg/L at 72 hours and 2.2 mg/L at 96 hours. A 72 and 96 hour NOELR of 0.18 mg/L was cited.

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 EL50 values for Pseudokirchneriella subcapitata ranged from 3.07 to 9.82 mg/L. The predicted EL10 values for Pseudokirchneriella subcapitata ranged from 0.403 to 1.88 mg/L.

Key value for chemical safety assessment

Additional information

Experimental data:

 

CAS No. 68513-69-9 and 68921-67-5: This is a GLP compliant, guideline study considered adequate for assessment. After 72 and 96 hours of exposure to Pyrolysis C10+ Fuel Oil (from Pyrolysis Gasoline Distillation) the following conclusions were made. Based on actual loading rates, effects on growth rate (r) gave an EL50 of 2.3 mg/L at 72 hours and 2.2 mg/L at 96 hours and effects on biomass (b) gave an EbL50 of 1.3 mg/L at 72 hours and 1.2 mg/L at 96 hours. Based on measured concentrations, effects on growth rate (r) gave an ErC50 of 1.7 mg/L at 72 hours and an ErC50 of 1.6 mg/L at 96 hours and effects on biomass (b) gave an EbC50 of 0.95 mg/L at 72 hours and an EbC50 of 0.91 mg/L at 96 hours. Effects based on average specific growth rate and area under the growth curves gave a 72 and 96 hour NOELR of 0.18 mg/L and a NOEC 0.12 mg/L.

 

QSAR predictions:
 
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. LL50 / EL50 (mg/L) EL10 (mg/L)
Pseudokirchneriella subcapitata 68527-23-1 271-264-4 3.80 0.728
Pseudokirchneriella subcapitata 64742-83-2 265-187-5 9.82 1.88
Pseudokirchneriella subcapitata 64742-91-2 265-194-3 3.57 0.685
Pseudokirchneriella subcapitata 68477-53-2 270-736-7 7.16 1.05
Pseudokirchneriella subcapitata 68516-20-1  271-138-9 5.79 1.11
Pseudokirchneriella subcapitata 68527-26-4 271-266-5 3.07 0.403
Pseudokirchneriella subcapitata 92045-61-9 295-443-1 6.69 0.959
Pseudokirchneriella subcapitata 68477-39-4 270-728-3 4.80 0.523
Pseudokirchneriella subcapitata 90989-43-8 292-699-6  4.08 0.435
Pseudokirchneriella subcapitata 68606-10-0 271-726-5 5.69 0.831
Pseudokirchneriella subcapitata 94114-03-1 302-639-3 9.65 1.85
Pseudokirchneriella subcapitata 68921-67-5 272-951-1 3.29 0.63