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EC number: 241-602-5 | CAS number: 17625-03-5
- 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
Bioaccumulation: aquatic / sediment
Administrative data
- Endpoint:
- bioaccumulation in aquatic species: fish
- Data waiving:
- study scientifically not necessary / other information available
- Justification for data waiving:
- the study does not need to be conducted because the substance has a low potential for bioaccumulation based on log Kow <=3
Cross-reference
- Reason / purpose for cross-reference:
- data waiving: supporting information
Reference
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- 13 April 2004
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- other: Commission Regulation (EU) 2016/266 adopted 7 December 2015, Method A.24 “Partition Coefficient (N-OCTANOL/WATER), HIGH PERFORMANCELIQUID CHROMATOGRAPHY (HPLC) METHOD.
- Version / remarks:
- 7 December 2015
- Deviations:
- no
- GLP compliance:
- no
- Other quality assurance:
- ISO/IEC 17025 (General requirements for the competence of testing and calibration laboratories)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Name sodium 3-sulfobenzoate
Batch no. 170103
Appearance White crystalline powder
Composition Sodium 3-Sulfobenzoate
CAS No. 17625-03-5
EINECS-No. 241-602-5
Molecular formula C7H5SO5Na
Molecular weight 224.17 g/mol
Purity > 99.0% (Titration with NaOH, Glass indicating electrode, Calomel reference electrode)
Homogeneity totally homogeneous
Vapour pressure n.a.
Stability H2O: 96 h; EtOH: unknown; acetone: unknown; CH3CN: unknown; DMSO: unknown
Solubility H2O: >1 g/l; EtOH: unknown; acetone: unknown; CH3CN: unknown; DMSO: unknown
Production date Year 2017
Expiry date 14. Feb. 2019
Storage Room Temperature (20 ± 5°C), keep away from humidity - Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Remarks on result:
- not determinable because of methodological limitations
- Remarks:
- LogPow is not calculable, because K is negative. The retention time of the peak of the test substance is lower than the retention time of thiourea, which was used for the determination of the dead time of the method.
- Details on results:
- The correlation log K / log POW was used for the calculation of the log POW of the components of test substance sodium 3-sulfobenzoate. Due to the fact that the retention time of the peak lay below the retention time of thiourea (log POW is not calculable), the log POW of these peaks is stated as < 0.3.
- Conclusions:
- Variations in the retention times of reference substances and test substance are very small. Therefore a stable configuration of the HPLC-column can be assumed.
The correlation log K / Log POW is acceptable: the coefficient of determination r2 was calculated with 0.9619. This value was considered as sufficiently high to use the calibration function for the determination of the log POW of test substances.
However, the log POW of the test substance sodium 3-sulfobenzoate was not calculable, because the retention time lay below the retention time of the dead time marker thiourea, resulting in a negative capacity factor K.
A retention time shorter than the dead time is an indicator for charged molecules which are repelled from the HPLC column particles and therefore have access to less effective column volume. As the test substance is a strong acid, a fully protonated species cannot be tested and; therefore, the log POW of sodium 3-sulfobenzoate is stated as < 0.3. - Executive summary:
The determination of the log POW of sodium 3-sulfobenzoate has been performed using the HPLC method according to OECD 117 resp. EU A.24. The study was performed using a HPLC with a C18 column. Seven reference substances with different retention times and thiourea for the determination of the dead time were used to produce a calibration curve, since retention time on hydrophobic columns and POW are
correlated. The reference substances were chosen based on the results of the pre-test.
One vial was filled with the reference substance mix and one vial with the test substance solution. The vials were analysed using the HPLC. First one injection from the solvent blank methanol/water 65/35 (v/v) was made. Then three injections were measured from the reference substance mix, three injections from the test substance and again three injections from the reference substance mix.
For each reference substance, the capacity factor k was calculated from the retention time of thiourea and the retention time of the respective reference substance.
A calibration function (log k versus log POW, linear fit) was determined using the literature values for POW of the reference substances and the retention times in the six determinations.
The chromatogram of the test substance gave one major peak. The log POW of the peak was not calculable, because the retention time lay below the retention time of thiourea.
The log POW of sodium 3 -sulfobenzoate is stated as < 0.3.
Reference Substances
Measurement Data
The retention times which were recorded for the reference substances are presented in the following table.
Table. Retention Times (RT) of the Reference Substances.
Compound |
RT 1 |
RT 2 |
RT 3 |
RT 4 |
RT 5 |
RT 6 |
|
min. |
min. |
min. |
min. |
min. |
min. |
Thiourea |
1.393 |
1.393 |
1.393 |
1.393 |
1.393 |
1.393 |
2-Butanone |
1.860 |
1.860 |
1.860 |
1.860 |
1.860 |
1.860 |
Benzyl alcohol |
2.250 |
2.250 |
2.250 |
2.250 |
2.253 |
2.253 |
Acetophenone |
2.803 |
2.807 |
2.807 |
2.807 |
2.807 |
2.807 |
Nitrobenzene |
3.353 |
3.360 |
3.360 |
3.360 |
3.360 |
3.363 |
Benzene |
4.790 |
4.797 |
4.793 |
4.797 |
4.797 |
4.800 |
Toluene |
7.667 |
7.680 |
7.677 |
7.680 |
7.680 |
7.687 |
Naphthalene |
10.837 |
10.860 |
10.853 |
10.860 |
10.853 |
10.867 |
Calculated Values
For each reference substance, the calculated capacity factors are presented in the following table.
Table. Capacity factors Reference Substances.
Compound |
Retention Time |
Retention Time |
Retention Time |
k |
|
min. |
min. |
% |
|
Thiourea |
1.393 |
0.000 |
0.000 |
0.0000 |
2-Butanone |
1.860 |
0.000 |
0.000 |
0.3349 |
Benzyl alcohol |
2.251 |
0.002 |
0.076 |
0.6156 |
Acetophenone |
2.806 |
0.001 |
0.048 |
1.0140 |
Nitrobenzene |
3.359 |
0.003 |
0.098 |
1.4111 |
Benzene |
4.796 |
0.003 |
0.072 |
2.4418 |
Toluene |
7.678 |
0.007 |
0.086 |
4.5108 |
Naphthalene |
10.855 |
0.010 |
0.095 |
6.7907 |
Log POW/ log k
The values for log k and log POWof the reference substances are presented in the following table.
Table. Log k and log POW of Reference Substances.
Compound |
log k |
log POW |
2-Butanone |
-0.4750 |
0.30 |
Benzyl alcohol |
-0.2107 |
1.10 |
Acetophenone |
0.0060 |
1.70 |
Nitrobenzene |
0.1496 |
1.90 |
Benzene |
0.3877 |
2.10 |
Toluene |
0.6543 |
2.70 |
Naphthalene |
0.8319 |
3.60 |
Graph
Correlation Results
Dead time is 1.393 ± 0.000 minutes, with RSD (relative standard deviation) 0.0%.
The RSD of the retention times of the reference substances lay all below 0.1 %.
Equation of the regression:
log k = 0.4294 * log POW– 0.63
with a coefficient of determination r2= 0.9619
Test Substance sodium 3-sulfobenzoate
Measurement Data
The retention times of the test substance are presented in the following table.
Table. Retention Times (RT) Test Substance
Measurement |
RT |
|
min. |
Measurement 1 |
0.920 |
Measurement 2 |
0.937 |
Measurement 3 |
0.943 |
Mean |
0.933 |
Standard deviation |
0.012 |
Calculated Values
The calculated values are presented in the following table.
Table. Capacity Factor, log Capacity Factor, log POWTest Substance.
Measurement |
k |
log k |
log POW |
Measurement 1 |
-0.3397 |
n.c.* |
n.c.* |
Measurement 2 |
-0.3278 |
n.c.* |
n.c.* |
Measurement 3 |
-0.3230 |
n.c.* |
n.c.* |
Mean |
|
|
n.c.* |
Relative Standard deviation |
|
|
n.c.* |
*Not calculable, because K is negative. The retention time of the peak is lower than the retention time of thiourea, which was used for the determination of the dead time of the method.
log POWwas calculated from the capacity factor as follows:
log POW= (log k + 0.63) / 0.4294
Result and Validity
Result
The correlation log K / log POWwas used for the calculation of the log POWof the components of test substancesodium 3-sulfobenzoate. Due to the fact that the retention time of the peaklay below the retention time of thiourea(log POWis not calculable), the log POWof these peaks is stated as < 0.3.
Validity
The validity criteria and results are presented in the following table.
Table. Validity Criteria and Results.
Peak |
Parameter |
Criterion |
Found |
Assessment |
1 |
Range (Max – Min. log POW) |
< 0.1 |
n.c.* |
n.c.* |
Value within Range of Reference Substances |
0.30 – 3.60 |
n.c.* |
n.c.* |
*Not calculable, because K is negative. The retention time of peak 1 is lower than the retention time of thiourea, which was used for the determination of the dead time of the method.
Data source
Materials and methods
Results and discussion
Applicant's summary and conclusion
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