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EC number: 445-790-1 | CAS number: 404362-22-7
- 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:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: GLP study according to EU Method C.19; since HPLC method could not be performed due to ionic interactions between the test substance and the stationary phase of the column, the Koc was calculated using a QSAR
Cross-reference
- Reason / purpose for cross-reference:
- reference to other study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 002
- Report date:
- 2002
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:
- yes
- Remarks:
- see comment below
- 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:
- yes
- Remarks:
- see comment below
- Principles of method if other than guideline:
- The adsorption potential of the substance could not be determined experimentally by the HPLC method due to surface-active properties of the substance leading to interferences with the column. An estimation of the organic carbon-water partitioning coefficient (Koc) by a QSAR method on the basis of the Kow value therefore was being conducted.
- GLP compliance:
- yes
- Type of method:
- HPLC estimation method
- Media:
- soil
Test material
- Reference substance name:
- -
- EC Number:
- 445-790-1
- EC Name:
- -
- Cas Number:
- 404362-22-7
- Molecular formula:
- Component 1: C16H20N2 Components 2 and 3: C24H28N2
- IUPAC Name:
- (2-phenylethyl)[(3-{[(2-phenylethyl)amino]methyl}phenyl)methyl]amine; 1-(3-{[(2-phenylethyl)amino]methyl}phenyl)methanamine
- Details on test material:
- - Name of test material (as cited in study report): MXDA/SM ADDUCT
- Physical state: pale yellow viscous liquid
- Analytical purity: not reported
- Impurities (identity and concentrations): not reported
- Composition of test material, percentage of components:
Component 1: 54.9 %
Component 2: 4.7 %
Component 3: 36.4 %
Conponent 4: 4.0 %
- Isomers composition: not reported
- Purity test date: not reported
- Lot/batch No.: PMS-02A
- Expiration date of the lot/batch: not reported
- Stability under test conditions: not reported
- Storage condition of test material: room temperature in the dark, until 12 April 2002, thereafter, room temperature, in the dark, under nitrogen
Constituent 1
- Radiolabelling:
- no
Study design
- Test temperature:
- not applicable
HPLC method
- Details on study design: HPLC method:
- An investigative study, injecting samples onto a cyano column at pH 3 and pH 7, concluded that the ionised form of the test substance was not valid for HPLC estimation of the adsorption coefficient. Over the pH range investigated the test material remained in the ionised form. However, the surface chemistry of the stationary phase of the HPLC column altered significantly, with residual free silanol groups being deactivated under acidic conditions. As the test material was retained at pH 7 but eluted at pH 3, it was evident that retention was not due to partitioning but was due to secondary ionic interactions with free silanols. The main determination could not be completed at pH 3 as this exceeded the valid environmental range of the method.
Batch equilibrium or other method
- Computational methods:
- As the HPLC method was not valid due to ionic interactions with the stationary phase, an estimation of the adsorption coefficient was performed by QSAR calculation. The test material was assigned the chemical class of non-hydrophobic chemicals and the adsorption coefficient calculated using the equation log10 Koc = (0.52 x log10 Kow) + 1.02 = (0.52 x >6.2) + 1.02 = >4.24
Results and discussion
Adsorption coefficient
- Type:
- Koc
- Value:
- > 4.24
Results: HPLC method
- Details on results (HPLC method):
- Not applicable since the HPLC method could not be used due to ionic interactions of the test substance with the stationary phase
Any other information on results incl. tables
Although computer estimations indicated a potential overestimation of the experimental partition coefficient for a number of components, QSAR calculations have been used to estimate the organic carbon-water partition coefficient. The experimental log Kow was >6.2 and this value was usedin the calculation although computational estimations suggested that the partition coefficient had been possibly overestimated due to secondary interactions between the surface active test substance and the analytical column. The high octanol-water partition coefficient was chosen as a worst case option since at pH's found in the environment, the amine groups present on the test material will be ionised. Typically cationic species bind strongly to soil due to partitioning onto organic matter and also ionic interactions with clay particles.
Applicant's summary and conclusion
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The substance was found to be surface active and to interact with the analytical column. The organic carbon-water partitioning coefficient (Koc) of the substance could therefore not be determined by the HPLC method. The Koc was determined by QSAR calculations using the experimentally determined log Kow of >6.2 (calculation with KOCWIN, version 2.0, Syracuse Research Corporation). The calculated log Koc was >4.24 showing that the substance has potential to adsorb to soil and sediment particles under environmental conditions.
- Executive summary:
The organic carbon-water partition coefficient (Koc) of the substance MXDA/SM ADDUCT was determined in accordance with EU Method C.19 under GLP. In a preliminary test performed at pH 3 and pH 7, the suitability of a cyano column for the HPLC test was studied. It was demonstrated that the test material was present in an ionised form over the range of tested pH values. The surface chemistry of the stationary phased of the HPLC column altered significantly depending on the pH value, with residual free silanol groups being deactivated under acidic conditions. As the test material was retained at pH 7 but eluted at pH 3, it was evident that retention of the substance was not only due to partitioning but was also due to secondary ionic interactions with free silanols. The main determination of the Koc thus could not be completed at pH 3 as this exceeded the valid environmental range of the method. Since the HPLC method was not valid due to the ionic interactions with the stationary phase, an estimation of the Koc was performed by QSAR calculations using the KOCWIN computational tool (version 2.0, Syracuse Research Corporation). The Koc in the relevant equation for non-hydrophobic substances was based on the Log Kow of the substances by using the following equation: log Koc = (0.52 x log Kow_experimental) + 1.02. Considering the experimental value for the log Kow of >6.2, the value for the organic carbon-water partitioning coefficient was calculated as log Koc >4.24. Although computational estimations may potentially overestimate the Koc, this calculated value was considered as a reasonable worst case estimation given that the substance may occur in an ionised form under environmental pH conditions. This is because the amine groups present on the test substance will be ionised at pH values found in the environment and the cationic species tend to bind strongly to soil due to partitioning onto organic matter or interactions with clay minerals. In conclusion, it can be expected that the substance MXDA/SM ADDUCT has the potential to adsorb to soil and sediment particles under environmental conditions.
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