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EC number: 626-424-1 | CAS number: 59572-10-0
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Toxicity to aquatic algae and cyanobacteria
Administrative data
Link to relevant study record(s)
- Endpoint:
- toxicity to aquatic algae and cyanobacteria
- Data waiving:
- study technically not feasible
- Justification for data waiving:
- other:
- Justification for type of information:
- A review of the toxicity of fluorescent water tracers carried out by H. Behrens et al in 2001 concluded that due to interferences caused by the fluorescence of most tracers, the algae test required as a base-set test for the ecotoxicological assessment of chemicals under the German Chemicals Act (1994) provided no conclusive results and therefore could not be used for ecotoxicological assessments.
- Endpoint:
- toxicity to aquatic algae and cyanobacteria
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 2 December 2018 and 3 December 2018
- 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:
- 1. SOFTWARE
Battery of SciQSAR and Leadscope models incorporated into Danish QSAR Database
EPIsuite
2. MODEL (incl. version number)
Battery of SciQSAR and Leadscope models
ECOSAR
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Smiles: C1=CC2=C3C(=C(C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])C=CC4=C(C=C(C1=C43)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
Substance name: Tetrasodium 1,3,6,8-pyrenetetrasulfonate
CAS: 59572-10-0
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
KREATiS explanation for Klimisch 2: Final QSAR result is reliable and can reliably replace an experimental result with the OECD Guideline for Testing of Chemicals No. 201, "Freshwater Alga and Cyanobacteria, Growth Inhibition Test".
5. APPLICABILITY DOMAIN
This QSAR model has been designed to be used for regulatory purposes and based on the QSAR results, this report predicts the consensus endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following the OECD Guideline for Testing of Chemicals No. 201, "Freshwater Alga and Cyanobacteria, Growth Inhibition Test".
6. ADEQUACY OF THE RESULT
Based on multiple QSAR models applied, the final Acute Aquatic Toxicity to Algae (72h ErC50) for Tetrasodium 1,3,6,8-pyrenetetrasulfonate was predicted as 84687.83 mg/L.
The final Acute Aquatic Toxicity to Algae (72h ErC50) was predicted by applying a consensus method on the reliable results derived for individual models. The final QSAR result can be associated with a Klimisch score: K2 - Guideline:
- other: REACH Guidance on QSARs R.6
- Version / remarks:
- OECD (2004) Principles for the validation, for regulatory purposes, of (Quantitative) Structure Activity-Relationship Models, http://www.oecd.org/env/ehs/risk-assessment/oecdquantitativestructureactivityrelationshipsprojectqsars.htm
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 201 (Freshwater Alga and Cyanobacteria, Growth Inhibition Test)
- Version / remarks:
- OECD (2004) Principles for the validation, for regulatory purposes, of (Quantitative) Structure Activity-Relationship Models, http://www.oecd.org/env/ehs/risk-assessment/oecdquantitativestructureactivityrelationshipsprojectqsars.htm
- Specific details on test material used for the study:
- C1=CC2=C3C(=C(C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])C=CC4=C(C=C(C1=C43)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
- Key result
- Effect conc.:
- 84 687.83 mg/L
- Remarks on result:
- other: geometric mean
- Effect conc.:
- 14 500.01 mg/L
- Remarks on result:
- other: Leadscope (via Danish QSAR Database)
- Remarks:
- inside applicability domain
- Effect conc.:
- 173 811.2 mg/L
- Remarks on result:
- other: SciQSAR (via Danish QSAR Database)
- Remarks:
- inside applicablity domain
- Effect conc.:
- 241 000 mg/L
- Remarks on result:
- other: ECOSAR (via EPISuite)
- Remarks:
- neutral organics - Acid
- Conclusions:
- Based on the methodology discussed in section 2 of this report and combining the results derived from individual models discussed earlier in this section:
The final Acute Aquatic Toxicity to Algae (72h ErC50) predicted for Tetrasodium 1,3,6,8-pyrenetetrasulfonate assigned by the study investigator: 84687.83 mg/L
Klimisch score assigned by the study investigator for the final prediction: K2 - Executive summary:
Introduction. Multiple Quantitative Structure Activity Relationship (QSAR) models were used to predict the Acute Aquatic Toxicity to Algae (72h ErC50) of the test item Tetrasodium 1,3,6,8-pyrenetetrasulfonate. These QSAR models have been designed to be used for regulatory purposes and based on the QSAR results, this report predicts the consensus endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following the OECD Guideline for Testing of Chemicals No. 201, "Freshwater Alga and Cyanobacteria, Growth Inhibition Test"
Methods. The purpose of the in silico study was to predict the Acute Aquatic Toxicity to Algae (72h ErC50) of the test item Tetrasodium 1,3,6,8-pyrenetetrasulfonate. This prediction was performed using the following QSAR models.
· Battery of SciQSAR and Leadscope models incorporated into Danish QSAR Database
· ECOSAR (via EPIsuite)
Results.
Based on multiple QSAR models applied, the final Acute Aquatic Toxicity to Algae (72h ErC50) for Tetrasodium 1,3,6,8-pyrenetetrasulfonate was predicted as 84687.83 mg/L.
The final Acute Aquatic Toxicity to Algae (72h ErC50) was predicted by applying a consensus method on the reliable results derived for individual models. The final QSAR result can be associated with a Klimisch score: K2
- Endpoint:
- toxicity to aquatic algae and cyanobacteria
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Remarks:
- Using QSAR
- Adequacy of study:
- supporting study
- Study period:
- 2 December 2018 and 3 December 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- test procedure in accordance with national standard methods with acceptable restrictions
- Justification for type of information:
- 1. SOFTWARE
Battery of SciQSAR and Leadscope models incorporated into Danish QSAR Database
EPIsuite
2. MODEL (incl. version number)
Battery of SciQSAR and Leadscope models
ECOSAR
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Smiles: [Na+].[Na+].[Na+].OC1=C2C=CC3=C(C=C(C4=CC=C(C(=C1)S([O-])(=O)=O)C2=C34)S([O-])(=O)=O)S([O-])(=O)=O
Substance name: trisodium 8-hydroxypyrene-1,3,6-trisulfonate
CAS: 6358-69-6
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
KREATiS explanation for Klimisch 2: Final QSAR result is reliable and can reliably replace an experimental result with the OECD Guideline for Testing of Chemicals No. 201, "Freshwater Alga and Cyanobacteria, Growth Inhibition Test".
5. APPLICABILITY DOMAIN
This QSAR model has been designed to be used for regulatory purposes and based on the QSAR results, this report predicts the consensus endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following the OECD Guideline for Testing of Chemicals No. 201, "Freshwater Alga and Cyanobacteria, Growth Inhibition Test".
6. ADEQUACY OF THE RESULT
Based on multiple QSAR models applied, the final Acute Aquatic Toxicity to Algae (72h ErC50) for trisodium 8-hydroxypyrene-1,3,6-trisulfonate was predicted as 12075.55 mg/L.
The final Acute Aquatic Toxicity to Algae (72h ErC50) was predicted by applying a consensus method on the reliable results derived for individual models. The final QSAR result can be associated with a Klimisch score: K2
-------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Read-across information
REPORTING FORMAT FOR THE ANALOGUE APPROACH
1. HYPOTHESIS FOR THE ANALOGUE APPROACH
STRUCTURAL SIMILARITY
Both the substances share the same carbon skeleton, which is pyrene. The query substance holds four sulfonates groups while the proposed analogue has one hydroxy group replacing a sulfonate. Both sulfonate and hydroxy groups are hydrophilic in nature. However, the hydroxy group is only ionised at high pHs (pKa of phenol is around 10) while the sulfonate group would remain ionised over the whole range of aqueous pHs. Therefore, Read-Across substance is expected to be slightly less hydrophilic and more volatile than the query substance, which is confirmed by the log KOW and vapour pressure studies.
Both the substances are expected to be stable in pure form or in water, and they are expected to be not volatile (high boiling point, low vapour pressure), highly hydrophilic (low log KOW, high water solubility) due to the presence of four strongly hydrophilic groups.
MECHANISMS OF ACTION PREDICTION
The mechanisms of action of both substances are predicted as follows:
Substance MechoA MechoA detail
Query 1.1 non-polar narcosis for all species
Read-Across 1.2 polar narcosis for all species
2. SOURCE AND TARGET CHEMICAL(S) (INCLUDING INFORMATION ON PURITY AND IMPURITIES)
See Test material sections of the source and target records for details.
3. ANALOGUE APPROACH JUSTIFICATION
DISCUSSION AND CONCLUSION
Therefore, both the structures are expected to have very similar (eco)toxicological profile. Moreover, Read-Across substance being less hydrophilic than the query substance and having a more toxic MechoA, the prediction of (eco)toxicological endpoints will be a worst-case scenario, because the less hydrophilic a substance is, the more toxic it is.
Consequently, trisodium 8-hydroxypyrene-1,3,6-trisulfonate is judged to be a good Read-Across for tetrasodium 1,3,6,8-pyrenetetrasulfonate. - Guideline:
- other: REACH Guidance on QSARs R.6
- Version / remarks:
- OECD (2004) Principles for the validation, for regulatory purposes, of (Quantitative) Structure Activity-Relationship Models, http://www.oecd.org/env/ehs/risk-assessment/oecdquantitativestructureactivityrelationshipsprojectqsars.htm
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 201 (Freshwater Alga and Cyanobacteria, Growth Inhibition Test)
- Version / remarks:
- OECD (2004) Principles for the validation, for regulatory purposes, of (Quantitative) Structure Activity-Relationship Models, http://www.oecd.org/env/ehs/risk-assessment/oecdquantitativestructureactivityrelationshipsprojectqsars.htm
- Specific details on test material used for the study:
- [Na+].[Na+].[Na+].OC1=C2C=CC3=C(C=C(C4=CC=C(C(=C1)S([O-])(=O)=O)C2=C34)S([O-])(=O)=O)S([O-])(=O)=O
- Key result
- Effect conc.:
- 12 075.55 mg/L
- Remarks on result:
- other: geometric mean
- Effect conc.:
- 200 mg/L
- Remarks on result:
- other: Experimental data from the ECHA dossier: https://echa.europa.eu/registration-dossier/-/registered-dossier/17360/6/2/6/?documentUUID=2352f92d-08d2-486d-9062-4b3acac1c66e
- Effect conc.:
- 9 980.52 mg/L
- Remarks on result:
- other: Leadscope (via Danish QSAR Database)
- Remarks:
- inside applicability domain
- Effect conc.:
- 17 566 mg/L
- Remarks on result:
- other: SciQSAR (via Danish QSAR Database)
- Remarks:
- inside applicablity domain
- Effect conc.:
- 10 043.72 mg/L
- Remarks on result:
- other: ECOSAR (via EPISuite)
- Remarks:
- neutral organics - SAR
- Conclusions:
- The final Acute Aquatic Toxicity to Algae (72h ErC50) predicted for trisodium 8-hydroxypyrene-1,3,6-trisulfonate assigned by the study investigator: 12075.55 mg/L
Klimisch score assigned by the study investigator for the final prediction: K2
Referenceopen allclose all
Description of key information
It was not considered to be feasible to conduct a study to assess the acute aquatic toxicity to algae due to interferences caused by the fluorescence of most tracers.
Multiple Quantitative Structure Activity Relationship (QSAR) models were used to predict the Acute Aquatic Toxicity to Algae (72h ErC50) f the test item Tetrasodium 1,3,6,8-pyrenetetrasulfonate.The final Acute Aquatic Toxicity to Algae (72h ErC50)
predicted for Tetrasodium 1,3,6,8-pyrenetetrasulfonate assigned by the study investigator: 84687.83 mg/L. Klimisch score assigned by the study investigator for the final prediction: K2
The same method was used to predict the Acute Aquatic Toxicity to Algae (72h ErC50) of the analogue test itemtrisodium 8-hydroxypyrene-1,3,6-trisulfonate.The final Acute Aquatic Toxicity to Algae (72h ErC50) predicted for trisodium 8-hydroxypyrene-1,3,6-trisulfonateassigned by the study investigator: 12075.55 mg/L. Klimisch score assigned by the study investigtor for the final prediction: K2
Test results published on the ECHA website provided a conclusion of 200 mg/L for Acute Aquatic Toxicity to Algae (72h ErC50) for the analogue test item trisodium 8-hydroxypyrene-1,3,6-trisulfonate
Key value for chemical safety assessment
- EC50 for freshwater algae:
- 100 mg/L
Additional information
Both structures for the substances Tetrasodium 1,3,6,8-pyrenetetrasulfonate and 8-hydroxypyrene-1,3,6-trisulfonate are expected to have very similar (eco)toxicological profiles. Moreover, the Read-Across substance being less hydrophilic than the query substance and having a more toxic MechoA, the prediction of (eco)toxicological endpoints will be a worst-case scenario, because the less hydrophilic a substance is, the more toxic it is.
Consequently, trisodium 8-hydroxypyrene-1,3,6-trisulfonate is judged to be a good Read-Across for tetrasodium 1,3,6,8-pyrenetetrasulfonate.
Although not completely within the applicability domain, comparison with the QSAR results for the analogue substance, together with the available data on the analogue substance indicate that testing (should conditions be feasible) using 8-hydroxypyrene-1,3,6-trisulfonate would not be expected to show evidence of toxicity.
Conclusion: Using Multiple Quantitative Structure Activity Relationship (QSAR) models to predict the Acute Aquatic Toxicity to Algae (72h ErC50) of the test item Tetrasodium 1,3,6,8-pyrenetetrasulfonate, the final Acute Aquatic Toxicity to Algae (72h ErC50) predicted for Tetrasodium 1,3,6,8-pyrenetetrasulfonate was 84687.83 mg/L. Although not completely within the compatability domain and taking into consideration the data available on the analogue substance, it can be concluded that under test conditions (should conditions be feasible) a 72h ErC50 of > 100 mg/L can be expected. Based on this, the test material Tetrasodium 1,3,6,8-pyrenetetra sulfonate is not considered to be toxic to Algae at < 100 mg/L.
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