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EC number: 812-548-5 | CAS number: 1621424-03-0
- 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
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 05 Oct - 09 Oct 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- Landesamt für Umwelt, Wasserwirtschaft und Gewerbeaufsicht, Mainz, Germany
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- {[4-({dimethyl[3-(prop-2-enamido)propyl]azaniumyl}methyl)phenyl]methyl}dimethyl[3-(prop-2-enamido)propyl]azanium dichloride
- EC Number:
- 812-548-5
- Cas Number:
- 1621424-03-0
- Molecular formula:
- C24H40Cl2N4O2
- IUPAC Name:
- {[4-({dimethyl[3-(prop-2-enamido)propyl]azaniumyl}methyl)phenyl]methyl}dimethyl[3-(prop-2-enamido)propyl]azanium dichloride
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- < -2.7
- Temp.:
- 21 °C
- pH:
- >= 6 - <= 6.57
Any other information on results incl. tables
Analysis: Analysis of the test item was performed using a validated method (HPLC).
Additionally, pH of the aqueous phases was measured.
Analytical determinations
No areas were detected in the n-octanol samples, measured after sample preparation.
Calculation of Results
Calculation of log Pow
For each flask, the log Pow was calculated using the relation
log Pow = log(c(octanol) / c(H2O))
Because no signals were detected for the test item in the n-octanol phases, the quantification limit 10 mg/L is used for this medium. The corresponding log Pow is calculated as lower than a limit value. The range of the six individual determinations was calculated from:
range = (maximum log Pow – minimum log Pow)
Finally, mean, standard deviation and relative standard deviation of the six log Pows were calculated.
Calculation of Mass Balance
Because no signals were detected for the test item in the n-octanol phases, mass balance was calculated using measurements of the aqueous phase only.
Mass balance was calculated using the relation of nominal concentration (test item) and concentration (test item) in the aqueous phase.
RESULTS AND VALIDITY
Overview of Determinations
The Pow for each determination, the mean, standard deviation and relative standard deviation of the six determinations are presented in the following table.
Step |
Pow |
Mean pow step |
Mean Pow |
Standard deviation |
Relative standard deviation |
1a |
<0.00198 |
<0.00199 |
<0.00198 |
0.00001 |
0.7% |
1b |
<0.00200 |
||||
2a |
<0.00197 |
<0.00196 |
|||
2b |
<0.00196 |
||||
3a |
<0.00197 |
<0.00198 |
|||
3b |
<0.00198 |
The log Pow for each determination, the mean, standard deviation and relative standard deviation of the six determinations at the three volume ratios of water : n-octanol is presented in the following table.
Step |
Pow |
Mean pow step |
Mean Pow |
Standard deviation |
Relative standard deviation |
1a |
<-2.703 |
< -2.704 |
0.009 |
0.003 |
0.1% |
1b |
<-2.699 |
||||
2a |
<-2.706 |
||||
2b |
<-2.708 |
||||
3a |
<-2.705 |
||||
3b |
<-2.704 |
log POW
The log Pow of the test item was calculated as (log Pow ± standard deviation): < -2.70 ± 0.00
Validity
The six log Pows should lie in a range of ± 0.3 units.
The range was smaller than 0.1 log Pow. This condition is fulfilled therefore.
DISCUSSION
The analytical method showed good correlation coefficients and the measured concentrations of the aqueous phases lie in the working ranges. Because in medium n-octanol no signals were detected, the LOQ of 10 mg/L was used for calculation. Therefore, the determination of the concentration of test item in n-octanol and H2O can be considered valid.
The corresponding log Pow was calculated as lower than a limit value (< -2.70 ± 0.00)
therefore.
The mass balance is calculated as recovery of the nominal concentration of the stock solution, measured in the aqueous phase, with 105.4 %. This is regarded as sufficient.
The determined log Pow (limit value) showed a good precision (range of determined log POWs < 0.1) and a RSD of 0.1%. Therefore, the determination of the log POW is considered as valid.
DEVIATIONS
Deviations from the Study Plan
The following deviations from the study plan were ascertained:
The temperature range for storage of the test item of 2 – 8 °C was 2 times exceeded: once for 30 minutes with maximum 15.1°C and once for 60 minutes with maximum 13.7 °C. This is stated as uncritical, because it occurred only for a short time period with temperatures below room temperature. No effect on the test item is expected.
The saturated solutions were produced by shaking of n-octanol and double-distilled water in a separation funnel for 23 hours instead of 24 hours on a mechanical shaker. This is stated as uncritical as the deviation is small.
Shaking was performed manually instead of shaking with shaking apparatus. This is stated as uncritical, because the necessary turns in the defined time range were performed.
Deviations from the Guideline
The following deviation from the guidelines was ascertained:
The saturated solutions were produced by shaking of n-octanol and double-distilled water in a separation funnel for 23 hours instead of 24 hours on a mechanical shaker. This is stated as uncritical as the deviation is small.
Applicant's summary and conclusion
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