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EC number: 941-660-8 | CAS number: 741248-63-5
- 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
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- Study initiated 16th February. Experimental phase 23rd February until 21st April. Study report finalised 12th July 2011.
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Justification for type of information:
1. HYPOTHESIS FOR THE ANALOGUE APPROACH
The read-across is based on the hypothesis that the Source and Target substances will have similar toxicological and ecotoxicological properties, due to their extremely close physico-chemical properties and structural similarities. For example, both the Source and Target substances are mono-constituents which share structural similarities and contain the same functional groups.
The Source substance has a comprehensive data set generated for a REACH Annex VII registration and this along with its similarity to the Target substance are considered sufficient to consider the read-across an appropriate adaptation to the standard information requirements of Annex VII of the REACH regulation for the Target substance in accordance with the provisions of Annex XI, 1.5 of the REACH regulation.
As can be seen from the structure the Source substance and the Target substance are structurally identical the difference lies in the salt form i.e. the counter ion. In the case of the Source substance the counter ion is a potassium ion whereas in the Target substance the counter ion is a hydrogen .
SOURCE TARGET
mono-constituent substance mono-constituent substance
Potassium salt
Free acid
Both the Source and Target substances have similar molecular weights of 1073 and 921 respectively. The difference in molecular weight is due to the counter ions. The Source substance is the potassium salt of the Target substance.
2. SOURCE AND TARGET CHEMICAL(S) (INCLUDING INFORMATION ON PURITY AND IMPURITIES)
The Source and Target substance have similar purity profiles. Water is the main impurity in both substances. Both substances contain impurities that are analogues of the Source molecule. Neither substance contains purposely added diluents or additives.
The Source and Target are manufactured using the same chemical synthetic route. The difference in salt form is the difference between the two substances.
3. ANALOGUE APPROACH JUSTIFICATION
The Target substance is the free acid salt of the Source substance, hence the Target contains all the same functional groups as the Source substance. It is anticipated that the physicochemical results of the Target and the Source substance will be very similar.
It is expected that the water solubility of the Target Substance will be slightly lower than the Source substance, although environmental conditions will impact on the degree of solubility. Even though the water solubility values are differ , both the Source and Target substance are extremely water soluble and neither will have a tendency to partition into lipids or body fats. The potential for systemic absorption is considered to be low for both substances as their bioavailability is expected to be low due to the high molecular weights of the molecules and low lipophilicity, which precludes easy passage across biological membranes.
For the full read across assessment dossier see the attached Read-across assessment framework report
4. DATA MATRIX
See Read-Across Assessment Framework Report
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 011
- Report date:
- 2011
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- shake-flask method to: flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Tetra potassium 5,5'-[ethane-1,2-diylbis[thio-1,3,4-thiadiazole-5,2-diyldiazene-2,1-diyl(5-amino-3-tert-buyl-1H-pyrazole-4,1-diyl)]}diisophthalate
- EC Number:
- 700-616-6
- Cas Number:
- 849608-59-9
- Molecular formula:
- C36H32K4N14O8S4
- IUPAC Name:
- Tetra potassium 5,5'-[ethane-1,2-diylbis[thio-1,3,4-thiadiazole-5,2-diyldiazene-2,1-diyl(5-amino-3-tert-buyl-1H-pyrazole-4,1-diyl)]}diisophthalate
- Test material form:
- solid
Constituent 1
Study design
- Analytical method:
- other: perkin elmer lambda 900 UV/VIS/NIR
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- < -2.7
- Temp.:
- 25 °C
- pH:
- ca. 7
Any other information on results incl. tables
Test 1 | Test2 | Test 3 | Test 4 | Test 5 | Test 6 | |
Weightof sample (mg) | 149.22 | 149.22 | 99.48 | 99.48 | 24.87 | 24.87 |
Volume n-Octanol saturated water (ml) | 18 | 18 | 24 | 24 | 12 | 12 |
Volume water staurated n-Octaniol (ml) | 18 | 18 | 12 | 12 | 24 | 24 |
Dilution of n-Octanol layers (ml) | 3.33333 | 3.33333 | 3.33333 | 3.33333 | 3.33333 | 3.33333 |
Concentration in n-Octanol phase (mg/l)Detection limit | 2.497 | 2.612 | 2.727 | 2.975 | 1.861 | 1.629 |
Concentration in n-Octanol phase allowing for dilution | 8.323 | 8.707 | 9.09 | 9.917 | 6.203 | 5.43 |
Number of mg in n-Octanol phase | 0.150 | 0.157 | 0.109 | 0.119 | 0.149 | 0.130 |
Dilution of water layers (mls) | 1000 | 1000 | 500 | 500 | 250 | 250 |
Concentration in water phase (mg/L) | 8.684 | 8.725 | 8.289 | 8.067 | 8.776 | 8.672 |
Concentration in water phase (mg/L) alowing for dilution | 8684 | 8725 | 4144.5 | 4033.5 | 2194 | 2168 |
Number of mg in water phase | 156.3 | 157.1 | 99.5 | 96.8 | 26.3 | 26.0 |
Number of mg recovered | 156.5 | 157.2 | 99.6 | 96.9 | 26.5 | 26.1 |
P= conc in n-octanol/conc in water | 0.000960 | 0.00100 | 0.00219 | 0.00246 | 0.00283 | 0.00250 |
Log P | -3.018 | -3.00 | -2.660 | -2.609 | -2.548 | -2.602 |
pH of aqueous phase | 7.53 | 7.52 | 7.27 | 7.38 | 7.32 | 7.18 |
Applicant's summary and conclusion
- Conclusions:
- The partition coefficient was determined to be Log P = <-2.7 at 25°C.
- Executive summary:
Introduction
The study was intended to determine the partition coefficient and was carried out in accordance with Method A8 of Commission Directive 92/69/EEC (which constitutes Annex V of Council Directive 67/548/EEC).
Results and conclusion
The partition coefficient of the test material has been determined to be Log P =-2.7 at 25°C.
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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