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EC number: 426-040-2 | CAS number: 25713-60-4 SR-245
- 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

Adsorption / desorption
Administrative data
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- October 2010 - 2011
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: Fully GLP- and guideline compliant
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 011
- Report date:
- 2011
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- EU Method C.19 (Estimation of the Adsorption Coefficient (KOC) on Soil and Sewage Sludge Using High Performance Liquid Chromatography (HPLC))
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 121 (Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC))
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC estimation method
Test material
- Reference substance name:
- 2,4,6-tris(2,4,6-tribromophenoxy)-1,3,5-triazine
- EC Number:
- 426-040-2
- EC Name:
- 2,4,6-tris(2,4,6-tribromophenoxy)-1,3,5-triazine
- Cas Number:
- 25713-60-4
- Molecular formula:
- C 21 H 6 Br 9 N 3 O 3
- IUPAC Name:
- tris(2,4,6-tribromophenoxy)-1,3,5-triazine
- Details on test material:
- Name of test material (as cited in study report): "BTAC-245"
Chemical names: 2,4,6-tris(2,4,6-tribromophenoxy)-1,3,5-triazine
Hill formula: C21H6Br9N3O3
CAS No: 25713-60-4
Lot No.: 100907
Appearance: White powder
Purity: >99.5 %
Conditions of storage: Room temperature
Expiry date: Not available
Constituent 1
- Specific details on test material used for the study:
- Details on properties of test surrogate or analogue material (migrated information):
PHYSICO-CHEMICAL PROPERTIES
The pKa of the test substance was estimated using an atom/fragment contribution method (Software Pallas 3.7.1.1 pKa prediction module pKalc 5.1).
The result of the calculation gave no pKa for the test substance.
No pH correction was therefore necessary but a buffer was used to determine the partition coefficient at a specific pH-value. - Radiolabelling:
- no
Study design
- Test temperature:
- 35 °C
HPLC method
- Details on study design: HPLC method:
- EQUIPMENT
- Apparatus: Finnigan Surveyor
- Type: HPLC
- analytical column: LiChrospher 100 CN 5 µm 150*3 mm; Col. No. Q31021; ARC Seibersdorf
- Detection system: DAD (UV 210 nm)
MOBILE PHASES
- Type: 60 % methanol (Chromasolv, Sigma-Aldrich, Lot. No. SZBA021S), 40 % buffer* pH 6.5 in water
*buffer pH 6.5: 10 mMol/L potassiumdihydrogencitrate in water adjusted with sodium hydroxide to pH 6.5.
- Experiments with additives carried out on separate columns: no
- pH: 6.5
- Solutes for dissolving test and reference substances: mobile phase
DETERMINATION OF DEAD TIME
The dead time t0 was determined by an unretained compound (sodium nitrate; assay 100.3 %; Lot SZB91270; Sigma-Aldrich).
REFERENCE SUBSTANCES
see results
DETERMINATION OF RETENTION TIMES
- Quantity of test substance introduced in the column: see results
- Quantity of reference substances: see results
- Intervals of calibration: on day of analysis
REPETITIONS
- Number of determinations: 2
CALIBRATION GRAPH
According to the guidelines a minimum of six reference points, if possible at least one above and one below the expected value of the test substance should be used.
Freshly prepared solutions of four reference compounds (see Table 1) in the mobile phase were injected individually to identify their peak in this
HPLC-system. Then they were injected simultaneously (before and after the test substance) and the exact retention times were determined in
duplicate. The corresponding capacity factors and logarithms of the capacity factors were calculated and plotted as a function of the log KOC.
A linear regression line was calculated from the data of this graph.
The log KOC values of the reference compounds are described in the guidelines.
SELECTION of pH
According to the guideline two tests should be performed, for ionisable substances with both ionised and non-ionised forms but only in cases where at least 10 % of the test compound will be dissociated within pH 5.5 to 7.5.
The pKa of the test substance was estimated using an atom/fragment contribution method (Software Pallas 3.7.1.1 pKa prediction module pKalc 5.1).
The result of the calculation gave no pKa for the test substance. No pH correction was therefore necessary but a buffer was used to determine the
partition coefficient at a specific pH-value.
The main test was performed at pH 6.5.
Results and discussion
Adsorption coefficient
- Type:
- log Koc
- Value:
- 9.53
- Temp.:
- 35 °C
Results: HPLC method
- Details on results (HPLC method):
- Preliminary result
The calculated adsorption coefficients log KOC of "BTAC-245" are 7.9 (MCI) and 7.3 (log Kow).
Main test
Results for reference and test substances see attachment.
The actual pH value of the mobile phase during the test was 6.5.
The temperature during the test was 35 °C.
The calibration curve of the reference substances was: log k' = 0.1482 x log KOC – 0.4052.
The results of the individual determinations of the decadic logarithm of the adsorption coefficient log KOC of "BTAC-245" were 9.51 and 9.55.
The mean adsorption coefficient log KOC of "BTAC-245" is 9.53* at pH 6.5.
The values of log Koc derived from two measurements were within a range of 0.25 log unit.
*The experimentally determined log KOC is outside the range (1.5 to 5.0) for which the method is published in the guideline.
The log KOC was therefore only determined with four reference substances and no further tests were performed.
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
- Conclusions:
- The actual pH value of the mobile phase during the test was 6.5.
The temperature during the test was 35 °C.
The calibration curve of the reference substances was: log k' = 0.1482 x log KOC – 0.4052.
The results of the individual determinations of the decadic logarithm of the adsorption coefficient log KOC of "BTAC-245" were 9.51 and 9.55.
The mean adsorption coefficient log KOC of "BTAC-245" is 9.53* at pH 6.5.
The values of log Koc derived from two measurements were within a range of 0.25 log unit.
*The experimentally determined log KOC is outside the range (1.5 to 5.0) for which the method is published in the guideline.
The log KOC was therefore only determined with four reference substances and no further tests were performed. - Executive summary:
The objective of the study was to determine the adsorption coefficient KOCof"BTAC-245"using HPLC.
Methods:
Guidelines
Regulation (EC) No 440/2008, Method C.19,
OECD Guideline No. 121 for the testing of chemicals,
adopted on 22 January 2001Calculation:
The log KOCwas estimated using an atom/fragment contribution method (Software KOCWINãv 2.00)
Experimental test:
The adsorption coefficient was estimated at pH 6.5 using the retention times of the test substance and of four reference substances. The dead time was determined using sodium nitrate.
Dissociation constant pKa of the test substance
Calculation by the software PALLASãpKa Prediction Module 5.1, version 3.7.1.1.
Selection of pH
According to the guideline, two tests should be performed for ionisable substances with both ionised and non-ionised forms but only in cases where at least 10 % of the test compound will be dissociated within pH 5.5 to 7.5.
The result of the calculation gave no pKa for the test substance. No pH correction was therefore necessary but a buffer was used to determine the partition coefficient at a specific pH-value..
Results:
Calculation of the pKa's of the test substance
pKa's: none
Calculation of the adsorption coefficient log KOCfor comparison
log KOC 7.9 (MCI) and
7.3 (log Kow)Result of the experimental test at
pH 6.5log KOC 9.5* at 35 °C
*The experimentally determined log KOCis outside the range (1.5 to 5.0) for which the method is published in the guideline.
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