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EC number: 278-188-0 | CAS number: 75314-26-0
- 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
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 24 January - 30 January 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- 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))
- Version / remarks:
- 2001
- Deviations:
- no
- 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))
- Version / remarks:
- 2008
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC estimation method
- Test temperature:
- 25°C
- Details on study design: HPLC method:
- EQUIPMENT
HPLC system:
Pump VWR-Hitachi Chromaster 5160
Autosampler VWR-Hitachi Chromaster 5260 AS
UV Detector VWR-Hitachi Chromaster 5420
Column Agilent, Zorbax CN, 150 x 4.6 mm; 5 µm
Conditions The experiment was run at 25°C and for detection a wavelength of 210 nm and 254 nm were used. Determination of the respective retention time was performed at 210 nm for the test item, Sodium nitrate and 1,2,3-Trichlorobenzene and at 254 nm for Acetanilide, Methyl benzoate, Naphthalene, Pyrazophos and Phenanthrene.
MOBILE PHASES
- Type: The mobile phase was aqueous, 10 mM citrate buffer:methanol (45:55; v:v) at pH 6.5±0.1. This buffer system and pH was chosen to ensure stable pH conditions in the middle of the pH range of 5.5 to 7.5 as given in the guideline. In this range, the sulfo groups of the various test item components should be deprotonated and thus singly negatively charged, as their pKa is typically much lower than the pH range given above. Isocratic conditions with a flow rate of 1 ml/min were applied.
- Solutes for dissolving test and reference substances:
Stock solutions of the test item and of the reference items were prepared in in a suitable solvent (For more details see any other information on materials and methods incl. tables). All stock solutions were diluted by a factor of 100 using the mobile phase, for the single as well as the mixed injections.
DETERMINATION OF DEAD TIME
The dead time (t0) was determined with Sodium nitrate, which is unretained under the applied conditions.
REFERENCE SUBSTANCES
see any other information on materials and methods incl. tables
DETERMINATION OF RETENTION TIMES
The Software EZChrom Elite 3.3.2 SP2, Agilent Technologies was used to analyse retention times.
- Quantity of test substance / reference substances introduced in the column:
Stock solutions of the test item and of the reference items were prepared in in a suitable solvent (For more details see any other information on materials and methods incl. tables). All stock solutions were diluted by a factor of 100 using the mobile phase, for the single as well as the mixed injections. The injection volume was 10 µl.
MEASUREMENTS / REPETITIONS
- Number of determinations: 2
The selected set of reference items was used to conduct two determinations of log KOC. First, the reference items were injected individually to identify them via their retention time. Secondly, the reference items were injected as a mixture of all of them together to calibrate the system followed by two injections of the single test item solution. Finally, the reference items were again injected as a mixture to re-confirm the initial calibration.
The first test item injection was evaluated using the initial calibration with the mixed reference items solution and the second test item injection was evaluated using the second calibration with the mixed reference items solution.
EVALUATION
- Calculation of capacity factors k': k = (tR - t0) / t0 with tR = retention time, t0 dead time
The calculation was done using the program Microsoft Excel.
- Calculation of retention times: Retention times were analysed with the software EZChrom Elite.
- Determination of the log Koc value:
With the determined k values of the reference items a correlation between log k versus log KOC was plotted in Microsoft Excel with a subsequent linear regression analysis - Key result
- Sample No.:
- #1
- Type:
- log Koc
- Value:
- ca. 1.25 - <= 3.71 dimensionless
- pH:
- 6.5
- Temp.:
- 25 °C
- Remarks on result:
- other: see remarks field
- Remarks:
- LogKoc is given as a range between the first and last test item peak. logKoc of the first peak: log KOC is given as <1.25, i.e. less than the one of Acetanilide, which was the first eluting reference item. logKoc of the last peak: 95% confidence limits: 3.54–3.88
- Details on results (HPLC method):
- see details in field any other information on results incl. tables
- Validity criteria fulfilled:
- yes
- Conclusions:
- In this study according to OECD guideline 121, the log KOC values of test item Benzene, 1,1’-oxybis(methyl-, sulfonated, ammonium salt (ca 50% ) (CAS no. of main component 75314-26-0), calculated as the mean of both determinations, is <1.25 to 3.71 corresponding to a KOC range of <17.8 to 5103 at pH 6.5.
- Executive summary:
The log KOC of the test item Benzene, 1,1’-oxybis(methyl-, sulfonated, ammonium salt (ca 50% ) (CAS no. of main component 75314-26-0) was determined according to TG OECD 121. This determination is based upon a regression analysis of the log KOC values of reference items against their respective retention times as determined by HPLC analysis.
The following reference items were used: Acetanilide, Methyl benzoate, Naphthalene, 1,2,3-Trichlorobenzene, Pyrazophos and Phenanthrene. The dead time of the HPLC system was determined with Sodium nitrate. This set of reference items yielded a calibration with log KOC values ranging from 1.25 to 4.09 and retention times ranging from 2.65 min to 12.2 min. The dead time of the HPLC system was 1.39 min.
The test item “Benzene, 1,1’-oxybis(methyl-, sulfonated, ammonium salt (ca 50% )” is a complex mixture of monomer until pentamer, which present one or two sulfo groups and each type of substance presents several isomer forms. Therefore, the log KOC is given as a range, which is based on the evaluation of the first and the last test item peak found in the corresponding chromatogram.
The first test item related peak eluted before the dead time determined using Sodium nitrate. It was therefore not possible, to extrapolate its log KOC based on the regression data obtained by the injection of the reference items. Instead, its log KOC is given as <1.25, i.e. less than the one of Acetanilide, which was the first eluting reference item.
The log KOC value for the last test item peak with the highest retention time was determined to be 3.71 (95% confidence limits: 3.54–3.88) in the first as well as the second determination.
Consequently, the log KOC range for the test item Benzene, 1,1’-oxybis(methyl-, sulfonated, ammonium salt (ca 50% ) (CAS no. of main component 75314-26-0), calculated as the mean of both determinations, is <1.25 to 3.71 corresponding to a KOC range of <17.8 to 5103 at pH 6.5.
Reference
- Retention times of Sodium nitrate (dead time): 1.39 min (three determinations)
- Retention times of reference substances used for calibration:
Item | First determination retention time (min) | Second determination retention time (min) |
Acetanilide | 2.65 | 2.66 |
Methyl benzoate | 3.51 | 3.51 |
Napthalene | 6.03 | 6.03 |
1,2,3 -Trichlorobenzene | 7.07 | 7.07 |
Pyrazophos | 10.57 | 10.57 |
Phenanthrene | 12.19 | 12.20 |
First test item peak | 1.15 | 1.15 |
Last test item peak | 10.32 | 10.33 |
- First test item peak:
The first test item related peak eluted at 1.15 min, which is before the dead time of 1.39 min determined using Sodium nitrate. It was therefore not possible, to extrapolate its log KOC based on the regression data obtained by the injection of the reference items. Instead, its log KOC is given as <1.25, i.e. less than the one of Acetanilide, which was the first eluting reference item.
- Details of fitted regression line (log k' vs. log Koc):
First injection | Second injection | |
Coefficient of regression (r^2) | 0.992 | 0.992 |
Intercept (A) | 1.299 | 1.295 |
Slope (B) | 2.98 | 2.98 |
- Graph of regression line attached (see attached background material)
- Retention times for test substance:
First determination retention time (min) | Second determination retention time (min) | |
Last test item peak | 3.71 (95% confidence interval 3.54 -3.88) | 3.71 (95% confidence interval 3.54 -3.88) |
Description of key information
The log KOC of Benzene, 1,1’-oxybis(methyl-, sulfonated, ammonium salt (ca 50% ) (CAS no. of main component 75314-26-0) was determined in a GLP study according to TG OECD 121 (Tobler, N, 2018).
The log KOC, as range between the first and last test item peak, is <1.25 to 3.71 corresponding to a KOC range of <17.8 to 5103 at pH 6.5.
The determinations are valid since the values of log KOC derived from the two repeated measurements fall within a range of 0.25 log units.
Key value for chemical safety assessment
- Koc at 20 °C:
- 2 560
Additional information
An average Koc of 2560 (arithmetic mean of minimum and maximum Koc) for the UVCB substance was used for chemical safety assessment.
The following reference items were used: Acetanilide, Methyl benzoate, Naphthalene, 1,2,3-
Trichlorobenzene, Pyrazophos and Phenanthrene. The dead time of the HPLC system was determined with Sodium
nitrate.
With the determined k values of the reference items a correlation between log k versus log KOC was plotted in Microsoft Excel with a subsequent linear regression analysis.
As key value the KOC of the first test item peak was chosen: 17.8. Only a "smaller than" value could be obtained.
The KOC was determined at 25°C. It was assumed that the KOC at 20°C is in the same range.
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