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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
Study period:
2017-10-10
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:
QSAR prediction
Qualifier:
according to
Guideline:
other: REACH guidance on QSARs R.6, May 2008
Deviations:
no
Principles of method if other than guideline:
See attached QPRF.
GLP compliance:
no
Remarks:
(not relevant)
Details on sampling:
Not applicable
Details on test solutions:
Not applicable
Details on test organisms:
None
Total exposure duration:
96 h
Post exposure observation period:
Not applicable
Hardness:
Not applicable
Test temperature:
Not applicable
pH:
Not applicable
Dissolved oxygen:
Not applicable
Salinity:
Not applicable
Nominal and measured concentrations:
Not applicable
Details on test conditions:
Not applicable
Duration:
96 h
Dose descriptor:
EC50
Effect conc.:
518.374 mg/L
Remarks on result:
other: ECOSAR Class: Neutral Organic SAR (Baseline toxicity)
Details on results:
Validity of model:
1. Defined Endpoint: Toxicity to aquatic algae.
2. Unambigous algorithm: Linear regression QSAR; Log 96h-EC50 (mmol/L) = -0.6922 (log Kow) + 0.9253. To convert the EC50 from mmol/L to mg/L, multiply by the molecular weight.
3. Applicability domain: applicable to chemicals with log Kow less than 6.4 and molecular weight less than 1000 g/mol. The model can be suitable for chemicals class of neutral organic.
4. Statistical characteristics: N = 41+9 and the coefficient of determination R² = 0.6782.
5. Mechanistic interpretation: related to the partitioning of the substance from water into the organisms lipid phase.

Adequacy of prediction: the substance falls within the applicability domain described above and therefore the predicted value can be considered reliable.
Results with reference substance (positive control):
Not applicable
Reported statistics and error estimates:
N = 41+9 and the coefficient of determination R² = 0.6782.

None

Validity criteria fulfilled:
yes
Conclusions:
The substance was predicted to have an EC50 of 518.374 mg/L to green algae after 96h of exposure, considering it acts as a non-polar narcotic compound.
Executive summary:

Toxicity to green algae was estimated using the ECOSAR v1.11 QSAR model available from the U.S. EPA.

The predicted 96h-EC50 was 518.374 mg/L (neutral organic SAR, baseline toxicity). This value was calculated from an estimated log Kow value (1.874) and the following linear regression:

Log 96h-EC50 (mmol/L) = -0.6922 (log Kow) + 0.9253.

The substance falls within the applicability domain of the model and can therefore be considered as a reliable prediction for acute toxicity (96h-EC50) to algae considering it acts as a non-polar narcotic compound (MoA 1). Therefore, this endpoint value can be considered valid for sole use within a calculation method in order to determine toxicity of UVCB substances.

Endpoint:
toxicity to aquatic algae and cyanobacteria
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2017-10-10
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:
QSAR prediction
Qualifier:
according to
Guideline:
other: REACH guidance on QSARs R.6, May 2008
Deviations:
no
Principles of method if other than guideline:
See attached QPRF.
GLP compliance:
no
Remarks:
(not relevant)
Details on sampling:
Not applicable
Details on test solutions:
Not applicable
Details on test organisms:
None
Total exposure duration:
96 h
Post exposure observation period:
Not applicable
Hardness:
Not applicable
Test temperature:
Not applicable
pH:
Not applicable
Dissolved oxygen:
Not applicable
Salinity:
Not applicable
Nominal and measured concentrations:
Not applicable
Details on test conditions:
Not applicable
Duration:
96 h
Dose descriptor:
EC50
Effect conc.:
163.995 mg/L
Remarks on result:
other: ECOSAR Class: Neutral Organic SAR (Baseline toxicity)
Details on results:
Validity of model:
1. Defined Endpoint: Toxicity to aquatic algae.
2. Unambigous algorithm: Linear regression QSAR; Log 96h-EC50 (mmol/L) = -0.6922 (log Kow) + 0.9253. To convert the EC50 from mmol/L to mg/L, multiply by the molecular weight.
3. Applicability domain: applicable to chemicals with log Kow less than 6.4 and molecular weight less than 1000 g/mol. The model can be suitable for chemicals class of neutral organic.
4. Statistical characteristics: N = 41+9 and the coefficient of determination R² = 0.6782.
5. Mechanistic interpretation: related to the partitioning of the substance from water into the organisms lipid phase.

Adequacy of prediction: the substance falls within the applicability domain described above and therefore the predicted value can be considered reliable.
Results with reference substance (positive control):
Not applicable
Reported statistics and error estimates:
N = 41+9 and the coefficient of determination R² = 0.6782.

None

Validity criteria fulfilled:
yes
Conclusions:
The substance was predicted to have an EC50 of 163.995 mg/L to green algae after 96h of exposure, considering it acts as a non-polar narcotic compound.
Executive summary:

Toxicity to green algae was estimated using the ECOSAR v1.11 QSAR model available from the U.S. EPA.

The predicted 96h-EC50 was 163.995 mg/L (neutral organic SAR, baseline toxicity). This value was calculated from an estimated log Kow value (1.076) and the following linear regression:

Log 96h-EC50 (mmol/L) = -0.6922 (log Kow) + 0.9253.

The substance falls within the applicability domain of the model and can therefore be considered as a reliable prediction for acute toxicity (96h-EC50) to algae considering it acts as a non-polar narcotic compound (MoA 1). Therefore, this endpoint value can be considered valid for sole use within a calculation method in order to determine toxicity of UVCB substances.

Endpoint:
toxicity to aquatic algae and cyanobacteria
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2017-10-10
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:
QSAR prediction
Qualifier:
according to
Guideline:
other: REACH guidance on QSARs R.6, May 2008
Deviations:
no
Principles of method if other than guideline:
See attached QPRF.
GLP compliance:
no
Remarks:
(not relevant)
Details on sampling:
Not applicable
Details on test solutions:
Not applicable
Details on test organisms:
None
Total exposure duration:
96 h
Post exposure observation period:
Not applicable
Hardness:
Not applicable
Test temperature:
Not applicable
pH:
Not applicable
Dissolved oxygen:
Not applicable
Salinity:
Not applicable
Nominal and measured concentrations:
Not applicable
Details on test conditions:
Not applicable
Duration:
96 h
Dose descriptor:
EC50
Effect conc.:
6.376 mg/L
Remarks on result:
other: ECOSAR Class: Neutral Organic SAR (Baseline toxicity)
Details on results:
Validity of model:
1. Defined Endpoint: Toxicity to aquatic algae.
2. Unambigous algorithm: Linear regression QSAR; Log 96h-EC50 (mmol/L) = -0.6922 (log Kow) + 0.9253. To convert the EC50 from mmol/L to mg/L, multiply by the molecular weight.
3. Applicability domain: applicable to chemicals with log Kow less than 6.4 and molecular weight less than 1000 g/mol. The model can be suitable for chemicals class of neutral organic.
4. Statistical characteristics: N = 41+9 and the coefficient of determination R² = 0.6782.
5. Mechanistic interpretation: related to the partitioning of the substance from water into the organisms lipid phase.

Adequacy of prediction: the substance falls within the applicability domain described above and therefore the predicted value can be considered reliable.
Results with reference substance (positive control):
Not applicable
Reported statistics and error estimates:
N = 41+9 and the coefficient of determination R² = 0.6782.

None

Validity criteria fulfilled:
yes
Conclusions:
The substance was predicted to have an EC50 of 6.376 mg/L to green algae after 96h of exposure, considering it acts as a non-polar narcotic compound.
Executive summary:

Toxicity to green algae was estimated using the ECOSAR v1.11 QSAR model available from the U.S. EPA.

The predicted 96h-EC50 was 6.376 mg/L (neutral organic SAR, baseline toxicity). This value was calculated from an estimated log Kow value (3.536) and the following linear regression:

Log 96h-EC50 (mmol/L) = -0.6922 (log Kow) + 0.9253.

The substance falls within the applicability domain of the model and can therefore be considered as a reliable prediction for acute toxicity (96h-EC50) to algae considering it acts as a non-polar narcotic compound (MoA 1). Therefore, this endpoint value can be considered valid for sole use within a calculation method in order to determine toxicity of UVCB substances.

Endpoint:
toxicity to aquatic algae and cyanobacteria
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2017-10-10
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:
QSAR prediction
Qualifier:
according to
Guideline:
other: REACH guidance on QSARs R.6, May 2008
Deviations:
no
Principles of method if other than guideline:
See attached QPRF.
GLP compliance:
no
Remarks:
(not relevant)
Details on sampling:
Not applicable
Details on test solutions:
Not applicable
Details on test organisms:
None
Total exposure duration:
96 h
Post exposure observation period:
Not applicable
Hardness:
Not applicable
Test temperature:
Not applicable
pH:
Not applicable
Dissolved oxygen:
Not applicable
Salinity:
Not applicable
Nominal and measured concentrations:
Not applicable
Details on test conditions:
Not applicable
Duration:
96 h
Dose descriptor:
EC50
Effect conc.:
3.081 mg/L
Remarks on result:
other: ECOSAR Class: Neutral Organic SAR (Baseline toxicity)
Details on results:
Validity of model:
1. Defined Endpoint: Toxicity to aquatic algae.
2. Unambigous algorithm: Linear regression QSAR; Log 96h-EC50 (mmol/L) = -0.6922 (log Kow) + 0.9253. To convert the EC50 from mmol/L to mg/L, multiply by the molecular weight.
3. Applicability domain: applicable to chemicals with log Kow less than 6.4 and molecular weight less than 1000 g/mol. The model can be suitable for chemicals class of neutral organic.
4. Statistical characteristics: N = 41+9 and the coefficient of determination R² = 0.6782.
5. Mechanistic interpretation: related to the partitioning of the substance from water into the organisms lipid phase.

Adequacy of prediction: the substance falls within the applicability domain described above and therefore the predicted value can be considered reliable.
Results with reference substance (positive control):
Not applicable
Reported statistics and error estimates:
N = 41+9 and the coefficient of determination R² = 0.6782.

None

Validity criteria fulfilled:
yes
Conclusions:
The substance was predicted to have an EC50 of 3.081 mg/L to green algae after 96h of exposure, considering it acts as a non-polar narcotic compound.
Executive summary:

Toxicity to green algae was estimated using the ECOSAR v1.11 QSAR model available from the U.S. EPA.

The predicted 96h-EC50 was 3.081 mg/L (neutral organic SAR, baseline toxicity). This value was calculated from an estimated log Kow value (4.065) and the following linear regression:

Log 96h-EC50 (mmol/L) = -0.6922 (log Kow) + 0.9253.

The substance falls within the applicability domain of the model and can therefore be considered as a reliable prediction for acute toxicity (96h-EC50) to algae considering it acts as a non-polar narcotic compound (MoA 1). Therefore, this endpoint value can be considered valid for sole use within a calculation method in order to determine toxicity of UVCB substances.

Endpoint:
toxicity to aquatic algae and cyanobacteria
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2017-10-10
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:
QSAR prediction
Qualifier:
according to
Guideline:
other: REACH guidance on QSARs R.6, May 2008
Deviations:
no
Principles of method if other than guideline:
See attached QPRF.
GLP compliance:
no
Remarks:
(not relevant)
Details on sampling:
Not applicable
Details on test solutions:
Not applicable
Details on test organisms:
None
Total exposure duration:
96 h
Post exposure observation period:
Not applicable
Hardness:
Not applicable
Test temperature:
Not applicable
pH:
Not applicable
Dissolved oxygen:
Not applicable
Salinity:
Not applicable
Nominal and measured concentrations:
Not applicable
Details on test conditions:
Not applicable
Duration:
96 h
Dose descriptor:
EC50
Effect conc.:
0.22 mg/L
Remarks on result:
other: ECOSAR Class: Neutral Organic SAR (Baseline toxicity)
Details on results:
Validity of model:
1. Defined Endpoint: Toxicity to aquatic algae.
2. Unambigous algorithm: Linear regression QSAR; Log 96h-EC50 (mmol/L) = -0.6922 (log Kow) + 0.9253. To convert the EC50 from mmol/L to mg/L, multiply by the molecular weight.
3. Applicability domain: applicable to chemicals with log Kow less than 6.4 and molecular weight less than 1000 g/mol. The model can be suitable for chemicals class of neutral organic.
4. Statistical characteristics: N = 41+9 and the coefficient of determination R² = 0.6782.
5. Mechanistic interpretation: related to the partitioning of the substance from water into the organisms lipid phase.

Adequacy of prediction: the substance falls within the applicability domain described above and therefore the predicted value can be considered reliable.
Results with reference substance (positive control):
Not applicable
Reported statistics and error estimates:
N = 41+9 and the coefficient of determination R² = 0.6782.

None

Validity criteria fulfilled:
yes
Conclusions:
The substance was predicted to have an EC50 of 0.220 mg/L to green algae after 96h of exposure, considering it acts as a non-polar narcotic compound.
Executive summary:

Toxicity to green algae was estimated using the ECOSAR v1.11 QSAR model available from the U.S. EPA.

The predicted 96h-EC50 was 0.220 mg/L (neutral organic SAR, baseline toxicity). This value was calculated from an estimated log Kow value (5.678) and the following linear regression:

Log 96h-EC50 (mmol/L) = -0.6922 (log Kow) + 0.9253.

The substance falls within the applicability domain of the model and can therefore be considered as a reliable prediction for acute toxicity (96h-EC50) to algae considering it acts as a non-polar narcotic compound (MoA 1). Therefore, this endpoint value can be considered valid for sole use within a calculation method in order to determine toxicity of UVCB substances.

Endpoint:
toxicity to aquatic algae and cyanobacteria
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2017-10-10
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:
QSAR prediction
Qualifier:
according to
Guideline:
other: REACH guidance on QSARs R.6, May 2008
Deviations:
no
Principles of method if other than guideline:
See attached QPRF.
GLP compliance:
no
Remarks:
(not relevant)
Details on sampling:
Not applicable
Details on test solutions:
Not applicable
Details on test organisms:
None
Total exposure duration:
96 h
Post exposure observation period:
Not applicable
Hardness:
Not applicable
Test temperature:
Not applicable
pH:
Not applicable
Dissolved oxygen:
Not applicable
Salinity:
Not applicable
Nominal and measured concentrations:
Not applicable
Details on test conditions:
Not applicable
Duration:
96 h
Dose descriptor:
EC50
Effect conc.:
459.939 mg/L
Remarks on result:
other: ECOSAR Class: Neutral Organic SAR (Baseline toxicity)
Details on results:
Validity of model:
1. Defined Endpoint: Toxicity to aquatic algae.
2. Unambigous algorithm: Linear regression QSAR; Log 96h-EC50 (mmol/L) = -0.6922 (log Kow) + 0.9253. To convert the EC50 from mmol/L to mg/L, multiply by the molecular weight.
3. Applicability domain: applicable to chemicals with log Kow less than 6.4 and molecular weight less than 1000 g/mol. The model can be suitable for chemicals class of neutral organic.
4. Statistical characteristics: N = 41+9 and the coefficient of determination R² = 0.6782.
5. Mechanistic interpretation: related to the partitioning of the substance from water into the organisms lipid phase.

Adequacy of prediction: the substance falls within the applicability domain described above and therefore the predicted value can be considered reliable.
Results with reference substance (positive control):
Not applicable
Reported statistics and error estimates:
N = 41+9 and the coefficient of determination R² = 0.6782.

None

Validity criteria fulfilled:
yes
Conclusions:
The substance was predicted to have an EC50 of 459.939 mg/L to green algae after 96h of exposure, considering it acts as a non-polar narcotic compound.
Executive summary:

Toxicity to green algae was estimated using the ECOSAR v1.11 QSAR model available from the U.S. EPA.

The predicted 96h-EC50 was 459.939 mg/L (neutral organic SAR, baseline toxicity). This value was calculated from an estimated log Kow value (2.071) and the following linear regression:

Log 96h-EC50 (mmol/L) = -0.6922 (log Kow) + 0.9253.

The substance falls within the applicability domain of the model and can therefore be considered as a reliable prediction for acute toxicity (96h-EC50) to algae considering it acts as a non-polar narcotic compound (MoA 1). Therefore, this endpoint value can be considered valid for sole use within a calculation method in order to determine toxicity of UVCB substances.

Endpoint:
toxicity to aquatic algae and cyanobacteria
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2017-10-10
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:
QSAR prediction
Qualifier:
according to
Guideline:
other: REACH guidance on QSARs R.6, May 2008
Deviations:
no
Principles of method if other than guideline:
See attached QPRF.
GLP compliance:
no
Remarks:
(not relevant)
Details on sampling:
Not applicable
Details on test solutions:
Not applicable
Details on test organisms:
None
Total exposure duration:
96 h
Post exposure observation period:
Not applicable
Hardness:
Not applicable
Test temperature:
Not applicable
pH:
Not applicable
Dissolved oxygen:
Not applicable
Salinity:
Not applicable
Nominal and measured concentrations:
Not applicable
Details on test conditions:
Not applicable
Duration:
96 h
Dose descriptor:
EC50
Effect conc.:
238.437 mg/L
Remarks on result:
other: ECOSAR Class: Neutral Organic SAR (Baseline toxicity)
Details on results:
Validity of model:
1. Defined Endpoint: Toxicity to aquatic algae.
2. Unambigous algorithm: Linear regression QSAR; Log 96h-EC50 (mmol/L) = -0.6922 (log Kow) + 0.9253. To convert the EC50 from mmol/L to mg/L, multiply by the molecular weight.
3. Applicability domain: applicable to chemicals with log Kow less than 6.4 and molecular weight less than 1000 g/mol. The model can be suitable for chemicals class of neutral organic.
4. Statistical characteristics: N = 41+9 and the coefficient of determination R² = 0.6782.
5. Mechanistic interpretation: related to the partitioning of the substance from water into the organisms lipid phase.

Adequacy of prediction: the substance falls within the applicability domain described above and therefore the predicted value can be considered reliable.
Results with reference substance (positive control):
Not applicable
Reported statistics and error estimates:
N = 41+9 and the coefficient of determination R² = 0.6782.

None

Validity criteria fulfilled:
yes
Conclusions:
The substance was predicted to have an EC50 of 238.437 mg/L to green algae after 96h of exposure, considering it acts as a non-polar narcotic compound.
Executive summary:

Toxicity to green algae was estimated using the ECOSAR v1.11 QSAR model available from the U.S. EPA.

The predicted 96h-EC50 was 238.437 mg/L (neutral organic SAR, baseline toxicity). This value was calculated from an estimated log Kow value (1.055) and the following linear regression:

Log 96h-EC50 (mmol/L) = -0.6922 (log Kow) + 0.9253.

The substance falls within the applicability domain of the model and can therefore be considered as a reliable prediction for acute toxicity (96h-EC50) to algae considering it acts as a non-polar narcotic compound (MoA 1). Therefore, this endpoint value can be considered valid for sole use within a calculation method in order to determine toxicity of UVCB substances.

Description of key information

Constituent approach, additivity formula:

96h-EC50 for freshwater algae = 2.30 mg/L.

Key value for chemical safety assessment

EC50 for freshwater algae:
2.3 mg/L

Additional information

Since the substance has a well-defined composition, its acute toxicity to algae can be estimated using adequate toxicity data of major constituents. For that endpoint, the estimation of the toxicity of the mixture was based on the individual toxicities of each major constituent using typical percentages of these compounds. Seven constituents were taken into account for this assessment, representing 98.23% of the mixture. The toxicity of these constituents has been predicted using ECOSAR v1.11 from EPISUITE tool, considering they act as non-polar narcotic compounds (neutral organic SAR, baseline toxicity). These data are summarized in the table 3 of the document attached in section 13.2: "data on constituents for e-fate and ecotox endpoints".

Then, the acute toxicity of the susbtance to algae was estimated using the following additivity formula, as recommended in the Regulation (EC) No 1272/2008 (CLP):

∑ Ci / L(E)C50m = ∑ (Ci / L(E)C50i)

Where,

Ci = concentration of component i (weight percentage);

L(E)C50i = LC50 or EC50 for component i, in mg/L;

L(E)C50m = L(E)C50 of the part of the mixture with test data;

 

The 96h-EC50m value for the substance was estimated to be 2.30 mg/L for freshwater algae for a typical mixture.