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EC number: 700-580-1 | CAS number: -
- 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
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: Guideline study with GLP.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 008
- Report date:
- 2008
Materials and methods
Test guidelineopen allclose all
- 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
- 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
- GLP compliance:
- yes
- Type of method:
- HPLC estimation method
- Media:
- other:
Test material
- Reference substance name:
- 3-[(2-aminoethyl)amino]propane-1-sulfonic acid
- Cas Number:
- 14235-54-2
- Molecular formula:
- C5H14N2O3S
- IUPAC Name:
- 3-[(2-aminoethyl)amino]propane-1-sulfonic acid
- Details on test material:
- - Physical state: solid
- Analytical purity: approx. 95 %
- Impurities (identity and concentrations): water approx 5%
- Lot/batch No.: 06060423/101
- Stability under test conditions: stable
- Storage condition of test material: room temperature in the dark
Constituent 1
- Specific details on test material used for the study:
- Details on properties of test surrogate or analogue material (migrated information):
- Water solubility:
The water solubility of "3-[(2-aminoethyl)ammonio]propane-1-sulfonate" was estimated to: >91 % (w/w) at 21 °C. The concentration is equivalent to
>1000 g/L. The test substance is miscible at any concentration with water. See Section 4.8. "Key. ARC-L-3110. Water solubility".
- pKa (Calculation by the software PALLAS pKa Prediction Module 5.1, version 3.4.1.3. ):
The calculated pKa's of the test substance are -1.9 (acidic group) and 7.6, 10.4 (basic groups). - Radiolabelling:
- no
Study design
- Test temperature:
- 35 °C
HPLC method
- Details on study design: HPLC method:
- 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 calculated pKa's of the test substance are -1.9 (acidic group) and 7.6, 10.4 (basic groups). It was not possible to determine both, ionised and non-ionised forms between pH 5.5 and 7.5. Therefore only one experimental test at pH 6.5 was performed.
EQUIPMENT and MOBILE PHASES
System: Finnigan Surveyor Tox1
Column: LiChrospher 100 CN 5 µm 150*3 mm; Lot. No. Q31021 (ARC Seibersdorf)
Column temperature: 35 °C
Mobile phase: 40 % methanol (Sigma-Aldrich; Lot. No. 71270)
60 % buffer* pH 6.5 in water
Flow: 0.7 mL/min
Injection volume:10 L
Detection: UV-absorption at 210 nm
*buffer pH 6.5:
10 mMol/L potassiumdihydrogencitrate in water adjusted with sodium hydroxide to pH 6.5.
The pH of the mobile phase was determined during the run with a pH-meter (InoLab pH Level 2; WTW, Germany).
DETERMINATION OF DEAD TIME
The dead time t0 was determined by an unretained compound (sodium nitrate;assay > 99.5 %; Lot 50330; Riedel de Haen).
REFERENCE SUBSTANCES
substances purity(%) concentration in mobile phase (mg/L)
sodium nitrate;
batch no. 50330; Riedel de Haen >99.5 10.1
acetanilide;
batch no. 1291353; Fluka ≤99.5 9.8
methyl benzoate;
batch no. 1; Fluka 1336230 100 9.0
naphthalene;
batch no. 1348421; Fluka 99.9 11.0
"3-[(2-aminoethyl)ammonio]propane-1-sulfonate" 1000.5
DETERMINATION OF RETENTION TIMES
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 three 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.
Determination of the adsorption coefficient of the test substance:
Due to the low UV-absorption of the test substance the test was performed with a freshly prepared solution of 1000.5 mg of "3-[(2-aminoethyl)ammonio]propane-1-sulfonate" per litre mobile phase.
The retention time of the test substance was determined in duplicate and the capacity factor k' was calculated.
Results and discussion
Adsorption coefficient
- Type:
- log Koc
- Value:
- ca. 1.25
Results: HPLC method
- Details on results (HPLC method):
- 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' = 0.4003x log KOC – 0.4987.
The experimentally determined adsorption coefficient log KOC of "3-[(2-aminoethyl)ammonio]propane-1-sulfonate" is <1.25 at pH 6.5.(The log Koc was determined to be <1.25, and not ca. 1.25 as shown above. Only the "<" sign can not be entered there.)
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 three reference substances and no further tests were performed.
For graph of regression line see attachment "Regression line.jpg
Any other information on results incl. tables
Results for reference and test substances
substance |
retention time |
capacity factor k' |
mean |
log KOC* |
||
a |
b |
a |
b |
|||
sodium nitrate |
1.06 |
1.07 |
-- |
-- |
-- |
-- |
acetanilide |
2.14 |
2.14 |
1.02 |
1.00 |
0.00 |
1.25 |
methyl benzoate |
2.83 |
2.82 |
1.67 |
1.64 |
0.22 |
1.80 |
naphthalene |
5.35 |
5.33 |
4.05 |
3.98 |
0.60 |
2.75 |
"3-[(2-aminoethyl)ammonio]propane-1-sulfonate" |
1.08 |
1.08 |
0.02 |
0.01 |
-1.85 |
|
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
- Conclusions:
- The experimentally determined adsorption coefficient log KOC of "3-[(2-aminoethyl)ammonio]propane-1-sulfonate" is <1.25 at pH 6.5.
The experimentally determined log KOC is outside the range (1.5 to 5.0) for which the method is published in the guideline. - Executive summary:
The adsorption coefficient log KOCof the test substance was determined by the HPLC method according to OECD- and EU-methods.
The calculated pKa's of the test substance are -1.9 (acidic group) and 7.6, 10.4 (basic groups). It was not possible to determine both, ionised and non-ionised forms between pH 5.5 and 7.5. Therefore only one experimental test at pH 6.5 was performed.
The experimentally determined adsorption coefficient log KOC of "3-[(2-aminoethyl)ammonio]propane-1-sulfonate" is < 1.25 at pH 6.5.
The temperature during the test was 35 °C.
The calibration curve of the reference substances was: log k' = 0.4003xlog KOC– 0.4987.X
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