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EC number: 289-348-4 | CAS number: 87788-32-7
- 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
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- This study was conducted between 23 September 2016 and 23 March 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: The study is considered to be a reliability 1 as it has been conducted according to OECD TG 117 (HPLC method) and in compliance with GLP.
- 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:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Version / remarks:
- EC 440/2008 of 30 May 2008
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Identification : μ(5-amino-1,3,3-trimethylcyclohexylamine-N,N')hexafluorodiboron
Appearance/Physical state: Clear colorless liquid
Batch : AEF0009100
Purity : 51.8%
Expiry date : 29 August 2017
Storage conditions: Room temperature, in the dark. - Analytical method:
- gas chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- < -2.34
- Temp.:
- 21 °C
- pH:
- 3.2
- Type:
- Pow
- Partition coefficient:
- < 0.004
- Temp.:
- 21 °C
- pH:
- 3.2
- Details on results:
- Preliminary Estimate
Approximate solubility in n-octanol: 2.7 x 10^-2 g/L
Approximate solubility in water: >119 g/L
Approximate Pow: <2.27 x 10^-4
Log10 Pow: <-3.65 - Conclusions:
- The partition coefficient of the test item has been determined to be less than 3.81 x 10^-3 at 21.0 ± 0.5 °C, log10 Pow< -2.34.
- Executive summary:
The general physico-chemical properties of μ(5-amino-1,3,3-trimethylcyclohexylamine-N,N')hexafluorodiboron have been determined.
Partition Coefficient (n-octanol/water). The partition coefficient(Pow)of the test item has been determined to beless than 3.81 x 10-3at21.0±0.5°C, log10Pow<-2.34, using the shakeflask method, designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008andMethod 107 of the OECD Guidelines for Testing of Chemicals, 27 July 1995.
Reference
Definitive Test
The mean peakareasobtained for the standard, stock and sample solutions are shown in the following two tables:
Table 1 Organic Phase
Solution |
Mean peakarea |
Standard 173 mg/L |
2.1940 x 106 |
Standard 165 mg/L |
2.2583 x 106 |
Organic phase matrix blank |
None detected |
Sample 1 |
None detected |
Sample 2 |
None detected |
Sample 3 |
None detected |
Sample 4 |
None detected |
Sample 5 |
None detected |
Sample 6 |
None detected |
Table 2 Aqueous Phase
Solution |
Mean peakarea |
Standard 81.9 mg/L |
7.2227 x 105 |
Standard 83.0 mg/L |
7.3681 x 105 |
Aqueous phase matrix blank |
None detected |
Sample 1 |
1.9485 x 106 |
Sample 2 |
2.0936 x 106 |
Sample 3 |
2.2823 x 106 |
Sample 4 |
2.2263 x 106 |
Sample 5 |
2.3217 x 106 |
Sample 6 |
2.5078 x 106 |
Stock solution A |
2.3670 x 106 |
Stock solution B |
2.2846 x 106 |
The total weights (mg) and analyzed concentration (mg/L) of the respective phases are shown in the following table. As no test item peak was detected within the organic phase a limit value of the lowest detectable standard within the linearity was used (10 mg/L):
Table 3
Sample number |
Total weight (mg)* |
Organic phase |
Aqueous phase |
% recovery |
|||
Analyzed concentration (mg/L) |
Weight (mg)† |
Analyzed concentration (mg/L) |
Weight (mg)† |
pH |
|||
1 |
105.1 |
<10 |
<0.400 |
2.20 x 103 |
88.1 |
3.21 |
~84.2 |
2 |
105.1 |
<10 |
<0.400 |
2.37 x 103 |
94.6 |
3.22 |
~90.4 |
3 |
141.9 |
<10 |
<0.270 |
2.58 x 103 |
139 |
3.20 |
~98.3 |
4 |
141.9 |
<10 |
<0.270 |
2.52 x 103 |
136 |
3.22 |
~95.9 |
5 |
70.96 |
<10 |
<0.540 |
2.62 x 103 |
70.8 |
3.26 |
~101 |
6 |
70.96 |
<10 |
<0.540 |
2.83 x 103 |
76.5 |
3.26 |
~109 |
pH of n-octanol saturated water: 6.7
pH of stock solution: 3.2
Temperature: 21.0 ± 0.5°C
The partition coefficient determined for each sample is shown in the following table:
Table 4
Sample number |
Organic/aqueous volume ratio |
Partition coefficient |
Log10Pow |
Mean partition coefficient |
1 |
1:1 |
<4.54 x 10-3 |
<-2.34 |
<4.54 x 10-3 |
2 |
<4.23 x 10-3 |
<-2.37 |
||
3 |
1:2 |
<3.88 x 10-3 |
<-2.41 |
<3.98 x 10-3 |
4 |
<3.98 x 10-3 |
<-2.40 |
||
5 |
2:1 |
<3.81 x 10-3 |
<-2.42 |
<3.81 x 10-3 |
6 |
<3.53 x 10-3 |
<-2.45 |
Mean Pow :<3.81x 10-3 log10Pow:<-2.34
Validation
The aqueous linearity of the detector response with respect to concentration was assessed over the nominal concentration range of50to400mg/L. The results were satisfactory with a correlation coefficient (r) of 0.998 being obtained. Theorganiclinearity of the detector response with respect to concentration was assessed over the nominal concentration range of10to200mg/L. The results were satisfactory with a correlation coefficient (r) of0.998being obtained.
Discussion
The determination of partition coefficient was performed using the shake-flask method. This was due to the expected partition coefficient obtained in the preliminary assessment.
The stock solution was prepared in n-octanol saturated water in
place of water saturated
n-octanol. This was due to the relative insolubility of the test item in
the organic phase. This issue has been considered to have had a
negligible impact on the overall result and has been considered to be
more appropriate to obtain a more realistic partition coefficient value.
Analysis was carried out using unbuffered n-octanol saturated water. The pH of the stock solution decreased from pH 7 (n-octanol saturated water) to pH 3 (stock solution), this also occurred at lower concentrations (approximately 2.5 mg/L), suggesting that the pH change was due to the test item and not an impurity. The test item was still in its unionised form at pH 3, and therefore this had no impact on the test.
Multiple peaks were integrated during analysis, all peaks were processed as a group for quantification.
As no test item peak was detected within the organic phase a limit value of the lowest detectable standard within the linearity was used (10 mg/L)
* From analysis of the stock solution
† From analysis of therespective phase
Description of key information
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -2.34
- at the temperature of:
- 21 °C
Additional information
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