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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
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
Remarks:
(Q)SAR method with established scientific validity. The substance falls within the applicability domain of the model.
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:
48 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:
48 h
Dose descriptor:
LC50
Effect conc.:
730.075 mg/L
Remarks on result:
other: ECOSAR Class: Neutral Organic SAR (Baseline toxicity)
Details on results:
Validity of model:
1. Defined Endpoint: short term toxicity to aquatic invertebrates (Daphnid).
2. Unambigous algorithm: Linear regression QSAR; Log 48h-LC50 (mmol/L) = -0.858 (log Kow) + 1.3848
To convert the LC50 from mmol/L to mg/L, multiply by the molecular weight.
3. Applicability domain: applicable to chemicals with log Kow less than 5 and molecular weight less than 1000 g/mol. The model can be suitable for chemicals class of neutral organic.
4. Statistical characteristics: N = 98+31 and the coefficient of determination R² = 0.7704
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 = 98+31 and the coefficient of determination R² = 0.7704

None

Validity criteria fulfilled:
yes
Conclusions:
The substance was predicted to have a 48h-LC50 of 730.075 mg/L to daphnid after 48h of exposure, considering it acts as a non-polar narcotic compound.
Executive summary:

The short term toxicity to daphnid was estimated using the ECOSAR v1.11 QSAR model available from the U.S. EPA.

The predicted 48h-LC50 was 730.075 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 48h-LC50 (mmol/L) = -0.858 (log Kow) + 1.3848.

The substance falls within the applicability domain of the model and can therefore be considered as a reliable prediction for acute toxicity (48h-LC50) to daphnids 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:
short-term toxicity to aquatic invertebrates
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
Remarks:
(Q)SAR method with established scientific validity. The substance falls within the applicability domain of the model.
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:
48 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:
48 h
Dose descriptor:
LC50
Effect conc.:
313.337 mg/L
Remarks on result:
other: ECOSAR Class: Neutral Organic SAR (Baseline toxicity)
Details on results:
Validity of model:
1. Defined Endpoint: short term toxicity to aquatic invertebrates (Daphnid).
2. Unambigous algorithm: Linear regression QSAR; Log 48h-LC50 (mmol/L) = -0.858 (log Kow) + 1.3848
To convert the LC50 from mmol/L to mg/L, multiply by the molecular weight.
3. Applicability domain: applicable to chemicals with log Kow less than 5 and molecular weight less than 1000 g/mol. The model can be suitable for chemicals class of neutral organic.
4. Statistical characteristics: N = 98+31 and the coefficient of determination R² = 0.7704
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 = 98+31 and the coefficient of determination R² = 0.7704

None

Validity criteria fulfilled:
yes
Conclusions:
The substance was predicted to have a 48h-LC50 of 313.337 mg/L to daphnid after 48h of exposure, considering it acts as a non-polar narcotic compound.
Executive summary:

The short term toxicity to daphnid was estimated using the ECOSAR v1.11 QSAR model available from the U.S. EPA.

The predicted 48h-LC50 was 313.337 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 48h-LC50 (mmol/L) = -0.858 (log Kow) + 1.3848.

The substance falls within the applicability domain of the model and can therefore be considered as a reliable prediction for acute toxicity (48h-LC50) to daphnids 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:
short-term toxicity to aquatic invertebrates
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
Remarks:
(Q)SAR method with established scientific validity. The substance falls within the applicability domain of the model.
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:
48 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:
48 h
Dose descriptor:
LC50
Effect conc.:
4.762 mg/L
Remarks on result:
other: ECOSAR Class: Neutral Organic SAR (Baseline toxicity)
Details on results:
Validity of model:
1. Defined Endpoint: short term toxicity to aquatic invertebrates (Daphnid).
2. Unambigous algorithm: Linear regression QSAR; Log 48h-LC50 (mmol/L) = -0.858 (log Kow) + 1.3848
To convert the LC50 from mmol/L to mg/L, multiply by the molecular weight.
3. Applicability domain: applicable to chemicals with log Kow less than 5 and molecular weight less than 1000 g/mol. The model can be suitable for chemicals class of neutral organic.
4. Statistical characteristics: N = 98+31 and the coefficient of determination R² = 0.7704
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 = 98+31 and the coefficient of determination R² = 0.7704

None

Validity criteria fulfilled:
yes
Conclusions:
The substance was predicted to have a 48h-LC50 of 4.762 mg/L to daphnid after 48h of exposure, considering it acts as a non-polar narcotic compound.
Executive summary:

The short term toxicity to daphnid was estimated using the ECOSAR v1.11 QSAR model available from the U.S. EPA.

The predicted 48h-LC50 was 4.762 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 48h-LC50 (mmol/L) = -0.858 (log Kow) + 1.3848.

The substance falls within the applicability domain of the model and can therefore be considered as a reliable prediction for acute toxicity (48h-LC50) to daphnids 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:
short-term toxicity to aquatic invertebrates
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
Remarks:
(Q)SAR method with established scientific validity. The substance falls within the applicability domain of the model.
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:
48 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:
48 h
Dose descriptor:
LC50
Effect conc.:
1.881 mg/L
Remarks on result:
other: ECOSAR Class: Neutral Organic SAR (Baseline toxicity)
Details on results:
Validity of model:
1. Defined Endpoint: short term toxicity to aquatic invertebrates (Daphnid).
2. Unambigous algorithm: Linear regression QSAR; Log 48h-LC50 (mmol/L) = -0.858 (log Kow) + 1.3848
To convert the LC50 from mmol/L to mg/L, multiply by the molecular weight.
3. Applicability domain: applicable to chemicals with log Kow less than 5 and molecular weight less than 1000 g/mol. The model can be suitable for chemicals class of neutral organic.
4. Statistical characteristics: N = 98+31 and the coefficient of determination R² = 0.7704
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 = 98+31 and the coefficient of determination R² = 0.7704

None

Validity criteria fulfilled:
yes
Conclusions:
The substance was predicted to have a 48h-LC50 of 1.881 mg/L to daphnid after 48h of exposure, considering it acts as a non-polar narcotic compound.
Executive summary:

The short term toxicity to daphnid was estimated using the ECOSAR v1.11 QSAR model available from the U.S. EPA.

The predicted 48h-LC50 was 1.881 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 48h-LC50 (mmol/L) = -0.858 (log Kow) + 1.3848.

The substance falls within the applicability domain of the model and can therefore be considered as a reliable prediction for acute toxicity (48h-LC50) to daphnids 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:
short-term toxicity to aquatic invertebrates
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, but not (completely) 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:
48 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:
48 h
Dose descriptor:
LC50
Effect conc.:
other: No Effect at Saturation
Remarks on result:
other: ECOSAR Class: Neutral Organic SAR (Baseline toxicity)
Details on results:
Validity of model:
1. Defined Endpoint: short term toxicity to aquatic invertebrates (Daphnid).
2. Unambigous algorithm: Linear regression QSAR; Log 48h-LC50 (mmol/L) = -0.858 (log Kow) + 1.3848
To convert the LC50 from mmol/L to mg/L, multiply by the molecular weight.
3. Applicability domain: applicable to chemicals with log Kow less than 5 and molecular weight less than 1000 g/mol. The model can be suitable for chemicals class of neutral organic.
4. Statistical characteristics: N = 98+31 and the coefficient of determination R² = 0.7704
5. Mechanistic interpretation: related to the partitioning of the substance from water into the organisms lipid phase.

Adequacy of prediction: the substance has a predicted log kow of 5.678 (Kowwin v1.68 estimate). According to ECOSAR v1.11, if the log kow of a chemical belonging to the class of neutral organics is greater than 5.0 for daphnid LC50 predictions (specific cut-off), then no effect at saturation (NES) is expected for this endpoint.
Results with reference substance (positive control):
Not applicable
Reported statistics and error estimates:
N = 98+31 and the coefficient of determination R² = 0.7704

None

Conclusions:
No effect at saturation is expected for this compound after 48h of exposure.
Executive summary:

The short term toxicity to daphnid was estimated using the ECOSAR v1.11 QSAR model available from the U.S. EPA.

According to ECOSAR v1.11, if the log kow of a chemical belonging to the class of neutral organics is greater than 5.0 for daphnid LC50 predictions (specific cut-off), then no effect at saturation (NES) is expected for this endpoint. The substance has a predicted log kow of 5.678 (Kowwin v1.68 estimate).

Therefore, no effect at saturation is expected for this compound after 48h of exposure.

Endpoint:
short-term toxicity to aquatic invertebrates
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
Remarks:
(Q)SAR method with established scientific validity. The substance falls within the applicability domain of the model.
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:
48 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:
48 h
Dose descriptor:
LC50
Effect conc.:
601.005 mg/L
Remarks on result:
other: ECOSAR Class: Neutral Organic SAR (Baseline toxicity)
Details on results:
Validity of model:
1. Defined Endpoint: short term toxicity to aquatic invertebrates (Daphnid).
2. Unambigous algorithm: Linear regression QSAR; Log 48h-LC50 (mmol/L) = -0.858 (log Kow) + 1.3848
To convert the LC50 from mmol/L to mg/L, multiply by the molecular weight.
3. Applicability domain: applicable to chemicals with log Kow less than 5 and molecular weight less than 1000 g/mol. The model can be suitable for chemicals class of neutral organic.
4. Statistical characteristics: N = 98+31 and the coefficient of determination R² = 0.7704
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 = 98+31 and the coefficient of determination R² = 0.7704

None

Validity criteria fulfilled:
yes
Conclusions:
The substance was predicted to have a 48h-LC50 of 601.005 mg/L to daphnid after 48h of exposure, considering it acts as a non-polar narcotic compound.
It should be noted that the water solubility of the substance reported in ECOSAR v1.11 is 570 mg/L (exp value). Therefore, the chemical may not be soluble enough to measure the predicted effect.
Executive summary:

The short term toxicity to daphnid was estimated using the ECOSAR v1.11 QSAR model available from the U.S. EPA.

The predicted 48h-LC50 was 601.005 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 48h-LC50 (mmol/L) = -0.858 (log Kow) + 1.3848.

The substance falls within the applicability domain of the model and can therefore be considered as a reliable prediction for acute toxicity (48h-LC50) to daphnids 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.

Moreover, it should be noted that the water solubility of the substance reported in ECOSAR v1.11 is 570 mg/L (exp value). Therefore, the chemical may not be soluble enough to measure the predicted effect.

Endpoint:
short-term toxicity to aquatic invertebrates
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
Remarks:
(Q)SAR method with established scientific validity. The substance falls within the applicability domain of the model.
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:
48 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:
48 h
Dose descriptor:
LC50
Effect conc.:
459.167 mg/L
Remarks on result:
other: ECOSAR Class: Neutral Organic SAR (Baseline toxicity)
Details on results:
Validity of model:
1. Defined Endpoint: short term toxicity to aquatic invertebrates (Daphnid).
2. Unambigous algorithm: Linear regression QSAR; Log 48h-LC50 (mmol/L) = -0.858 (log Kow) + 1.3848
To convert the LC50 from mmol/L to mg/L, multiply by the molecular weight.
3. Applicability domain: applicable to chemicals with log Kow less than 5 and molecular weight less than 1000 g/mol. The model can be suitable for chemicals class of neutral organic.
4. Statistical characteristics: N = 98+31 and the coefficient of determination R² = 0.7704
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 = 98+31 and the coefficient of determination R² = 0.7704

None

Validity criteria fulfilled:
yes
Conclusions:
The substance was predicted to have a 48h-LC50 of 459.167 mg/L to daphnid after 48h of exposure, considering it acts as a non-polar narcotic compound.
Executive summary:

The short term toxicity to daphnid was estimated using the ECOSAR v1.11 QSAR model available from the U.S. EPA.

The predicted 48h-LC50 was 459.167 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 48h-LC50 (mmol/L) = -0.858 (log Kow) + 1.3848.

The substance falls within the applicability domain of the model and can therefore be considered as a reliable prediction for acute toxicity (48h-LC50) to daphnids 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:
48h-EC50 for aquatic invertebrates = 3.68 mg/L.

Key value for chemical safety assessment

EC50/LC50 for freshwater invertebrates:
3.68 mg/L

Additional information

Since the registered substance is a NCS with a well-definded composition, its acute toxicity to aquatic invertebrates 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, representing 92.40% 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 2 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 aquatic invertebrates 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 48h-LC50m value for the substance was estimated to be 3.68 mg/L for aquatic invertebrates for a typical mixture.