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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
Biodegradation in water: screening tests
Administrative data
Link to relevant study record(s)
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- (Q)SAR
- Adequacy of study:
- key 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 and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
EPI Suite
Danish QSAR Database
2. MODEL (incl. version number)
BIOWIN
Battery of Leadscope, SciQSAR and CASE Ultra models
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. 301: Ready Biodegradability.
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. 301: Ready Biodegradability.
6. ADEQUACY OF THE RESULT
Based on multiple QSAR models applied, Tetrasodium 1,3,6,8-pyrenetetrasulfonate was predicted as non-readily biodegradable.
The final Ready Biodegradability was derived 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:
- other: OECD Guideline for Testing of Chemicals No. 301: Ready Biodegradability
- 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
- Parameter:
- probability of ready biodegradability (QSAR/QSPR)
- Remarks on result:
- not readily biodegradable based on QSAR/QSPR prediction
- Conclusions:
- The final result predicted assigned by the study investigator: Tetrasodium 1,3,6,8-pyrenetetrasulfonate is predicted as non readily biodegradable.
Klimisch score assigned by the study investigator for the final prediction: K2 - Executive summary:
Introduction. A Quantitative Structure Activity Relationship (QSAR) model was used to predict the Ready Biodegradability of the test item Tetrasodium 1,3,6,8-pyrenetetrasulfonate. 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. 301: Ready Biodegradability.
Methods. The purpose of the in silico study was to predict the Ready Biodegradability of the test item Tetrasodium 1,3,6,8-pyrenetetrasulfonate. This prediction was performed using the following QSAR models:
· EPI Suite – BIOWIN
· Battery of Leadscope, SciQSAR and CASE Ultra models integrated into the Danish QSAR Database
Results.
Based on multiple QSAR models applied, Tetrasodium 1,3,6,8-pyrenetetrasulfonate was predicted as non-readily biodegradable.
The final Ready Biodegradability was derived 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:
- biodegradation in water: ready biodegradability
- 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
EPI Suite
Danish QSAR Database
2. MODEL (incl. version number)
BIOWIN
Battery of Leadscope, SciQSAR and CASE Ultra models
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. 301: Ready Biodegradability.
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. 301: Ready Biodegradability.
6. ADEQUACY OF THE RESULT
Based on multiple QSAR models applied, trisodium 8-hydroxypyrene-1,3,6-trisulfonate was predicted as non-readily biodegradable.
The final Ready Biodegradability was derived 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:
- other: OECD Guideline for Testing of Chemicals No. 301: Ready Biodegradability
- 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
- Parameter:
- probability of ready biodegradability (QSAR/QSPR)
- Remarks on result:
- not readily biodegradable based on QSAR/QSPR prediction
- Parameter:
- other: OECD Guideline for Testing of Chemicals No. 301: Ready Biodegradability
- Remarks on result:
- other: Not readily biodegradable - Experimental data from the ECHA dossier:Not-readily biodegradable Reference: https://echa.europa.eu/registration-dossier/-/registered-dossier/17360/5/3/2
- Conclusions:
- The final result predicted assigned by the study investigator: trisodium 8-hydroxypyrene-1,3,6-trisulfonate is predicted as non readily biodegradable.
Klimisch score assigned by the study investigator for the final prediction: K2
Referenceopen allclose all
Resutls with EPI Suite BIOWIN:
Biowin1 (Linear Model Prediction) : Does not Biodegrades Fast
Biowin2 (Non-Linear Model Prediction): Doest not Biodegrades Fast
Biowin3 (Ultimate Biodegradation Timeframe): Months
Biowin4 (Primary Biodegradation Timeframe): Weeks-Months
Biowin5 (MITI Linear Model Prediction) : Not Readily Degradable
Biowin6 (MITI Non-Linear Model Prediction): Not Readily Degradable
Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast
Ready Biodegradability Prediction: No (not readily biodegradable)
Danish QSAR Database:
All the three individual models predicted the query substance as: Not readily biodegradable.
The query substance falls within the applicability domain of all these three models.
Final battery prediction: Not-readily biodegradable
Resutls with EPI Suite BIOWIN:
Biowin1 (Linear Model Prediction) : Does not Biodegrades Fast
Biowin2 (Non-Linear Model Prediction): Doest not Biodegrades Fast
Biowin3 (Ultimate Biodegradation Timeframe): Months
Biowin4 (Primary Biodegradation Timeframe): Weeks-Months
Biowin5 (MITI Linear Model Prediction) : Not Readily Degradable
Biowin6 (MITI Non-Linear Model Prediction): Not Readily Degradable
Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast
Ready Biodegradability Prediction: No (not readily biodegradable)
Danish QSAR Database:
All the three individual models predicted the query substance as:Not readily biodegradable.
The query substance falls within the applicability domain of all these three models.
Final battery prediction: Not-readily biodegradable
Description of key information
Multiple Quantitative Structure Activity Relationship (QSAR) models were used to predict the Ready Biodegradability of the test item Tetrasodium 1,3,6,8-pyrenetetrasulfonate. The final Ready Biodegradability was derived by applying a consensus method on the reliable results derived for individual models. The final Ready Biodegradability predicted for
Tetrasodium 1,3,6,8-pyrenetetrasulfonate assigned by the study investigator: non readily biodegradable.The final QSAR result can be associated with a Klimisch score:K2
The same method was used to predict the Ready Biodegradability of the analogue test item trisodium 8-hydroxypyrene-1,3,6-trisulfonate. The final Ready Biodegradability predicted for trisodium 8-hydroxypyrene-1,3,6-trisulfonateassigned by the study investigator: non readily biodegradable. Klimisch score assigned by the study investigtor for the final prediction: K2
Test results published on the ECHA website provided a conclusion of non readily biodegradable for Ready Biodegreadation for the analogue test item trisodium 8
-hydroxypyrene-1,3,6-trisulfonate.
Key value for chemical safety assessment
- Biodegradation in water:
- under test conditions no biodegradation observed
Additional information
Both structures for the substancesTetrasodium 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.
Comparison with the QSAR results for the analogue substance, together with the available data on the analogue substance indicate that testing using
8-hydroxypyrene-1,3,6-trisulfonate would be expected to provide a result of non readily biodegradable.Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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