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EC number: 700-584-3 | CAS number: 1217271-02-7
- 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:
- from 2014-07-03 to 2014-07-29
- 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:
- adopted 13 April 2004
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Version / remarks:
- dated 31 May 2008
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.1
- Temp.:
- 25 °C
- pH:
- >= 6 - <= 7
- Details on results:
- Additional experiment was performed with the hydrolysis product - Aldehyd M. The samples of Aldehyd M and the test item were analysed by HPLC under the same conditions. The retention times and the profile of chromatograms are the same, therefore the evaluated peak of the test item and the results of the logPow refers to hydrolysis product Aldehyde M (2,2-Dimethyl-3-(4-morpho-linyl)propanal).
- Conclusions:
- Due to fast hydrolysis it was technically not possible to determine the partition coefficient log Pow of the parent test substance. Nevertheless the log Pow of the hydrolysis product was determined to be log Pow = 2.1 ± 0.005.
- Executive summary:
A study was conducted in accordance with OECD TG 117 and Regulation (EC) No 440/2008 method A.8 to determine the partition coefficient of the test item. The test item consists of two imine groups which are known to be hydrolytically unstable. Therefore it was assumed that under the test conditions the substance will undergo hydrolysis forming the respective aldehyde and amine compounds. The hydrolysis products were determined to be aldehyde 2,2-dimethyl-3-(morpholin-4-yl)propanal (Aldehyde M) and amine 3-aminomethyl-3,5,5-trimethylcyclohexylamine (Isophorondiamine; IPDA) (please refer to IUCLID section 5.1.2). Using the HPLC method the partition coefficient (Pow) was determined in three independent measurements. Taken the initial assumption into account two stock solutions of the test substance and the hydrolysis product aldehyde M were prepared in acetonitrile. These stock solutions were diluted in the mobile phase (70 % methanol and 30 % water (v/v) resulting in concentrations of the test solutions of approximately 50 µg/mL. The resulting solution was directly measured via HPLC-UV at 25 ± 1 °C.
The reference item mix was analysed in six independent measurements and the test substance in three measurements, respectively. For each reference item, the capacity factor K was calculated from the retention time of thiourea and the retention time of the respective reference items. A calibration function (log K versus log Pow, linear fit) was determined using the literature values for Pow of the reference items and the retention times in the six determinations. The coefficient of determination r2 of the calibration function log K/Log Pow was calculated. According to the guideline criteria this value was considered as sufficient to use the calibration function for the determination of the log Pow of the test item. The retention times and the profile of chromatograms are the same for the test item itself and the hydrolysis product aldehyde M. Therefore it was concluded that under the test condition the test item undergoes hydrolysis. Thus, the log Pow of the parent substance could not be determined. The evaluated peak of the test item and the results of the log Pow refers to hydrolysis product aldehyde M (2,2-Dimethyl-3-(4-morpho-linyl)propanal).The log Pow was determined to be 2.10 ± 0.005 at 25 °C.
Reference
Table 2.: Measured and calculated data of the reference substances |
|||||||||
Chemical name |
log Pow OECD 117 |
Retention time (min) |
log k Calculated |
Repeatability |
Accuracy |
log Pow Calculated |
|||
Thiourea |
- |
2.90 |
- |
||||||
2.90 |
|||||||||
2.90 |
|||||||||
2.90 |
|||||||||
2.90 |
|||||||||
2.90 |
|||||||||
Mean |
2.90 |
||||||||
CV% |
0.00 |
||||||||
2-Butanone |
0.3 |
3.66 |
-0.582 |
0.01 |
0.19 |
0.5 |
|||
3.66 |
-0.582 |
0.5 |
|||||||
3.65 |
-0.587 |
0.5 |
|||||||
3.65 |
-0.587 |
0.5 |
|||||||
3.65 |
-0.587 |
0.5 |
|||||||
3.66 |
-0.582 |
0.5 |
|||||||
Mean |
3.66 |
-0.584 |
0.5 |
||||||
CV% |
0.1 |
- |
- |
||||||
Acetanilide |
1.0 |
4.05 |
-0.401 |
0.02 |
0.06 |
0.9 |
|||
4.06 |
-0.398 |
1.0 |
|||||||
4.04 |
-0.405 |
0.9 |
|||||||
4.04 |
-0.405 |
0.9 |
|||||||
4.05 |
-0.402 |
0.9 |
|||||||
4.05 |
-0.402 |
0.9 |
|||||||
Mean |
4.05 |
-0.402 |
0.9 |
||||||
CV% |
0.2 |
- |
- |
||||||
Benzonitrile |
1.6 |
4.61 |
-0.229 |
0.01 |
0.24 |
1.4 |
|||
4.61 |
-0.229 |
1.4 |
|||||||
4.60 |
-0.232 |
1.4 |
|||||||
4.60 |
-0.232 |
1.4 |
|||||||
4.61 |
-0.229 |
1.4 |
|||||||
4.61 |
-0.229 |
1.4 |
|||||||
Mean |
4.61 |
-0.230 |
1.4 |
||||||
CV% |
0.1 |
- |
- |
||||||
Acetophenone |
1.7 |
5.04 |
-0.132 |
0.01 |
0.10 |
1.6 |
|||
5.03 |
-0.134 |
1.6 |
|||||||
5.02 |
-0.136 |
1.6 |
|||||||
5.02 |
-0.136 |
1.6 |
|||||||
5.03 |
-0.134 |
1.6 |
|||||||
5.03 |
-0.134 |
1.6 |
|||||||
Mean |
5.03 |
-0.134 |
1.6 |
||||||
CV% |
0.1 |
- |
- |
||||||
Methyl Benzoate |
2.1 |
6.89 |
0.139 |
0.01 |
0.16 |
2.3 |
|||
6.89 |
0.139 |
2.3 |
|||||||
6.88 |
0.137 |
2.3 |
|||||||
6.87 |
0.136 |
2.3 |
|||||||
6.89 |
0.139 |
2.3 |
|||||||
6.89 |
0.139 |
2.3 |
|||||||
Mean |
6.89 |
0.138 |
2.3 |
||||||
CV% |
0.1 |
- |
- |
||||||
Ethyl Benzoate |
2.6 |
9.40 |
0.351 |
0.01 |
0.18 |
2.8 |
|||
9.41 |
0.351 |
2.8 |
|||||||
9.38 |
0.349 |
2.8 |
|||||||
9.38 |
0.349 |
2.8 |
|||||||
9.42 |
0.352 |
2.8 |
|||||||
9.42 |
0.352 |
2.8 |
|||||||
Mean |
9.40 |
0.351 |
2.8 |
||||||
CV% |
0.2 |
- |
- |
||||||
Benzophenone |
3.2 |
10.77 |
0.434 |
0.01 |
0.22 |
3.0 |
|||
10.76 |
0.433 |
3.0 |
|||||||
10.74 |
0.432 |
3.0 |
|||||||
10.74 |
0.432 |
3.0 |
|||||||
10.77 |
0.434 |
3.0 |
|||||||
10.78 |
0.434 |
3.0 |
|||||||
Mean |
10.76 |
0.433 |
3.0 |
||||||
CV% |
0.2 |
- |
- |
||||||
Diphenylamine |
3.4 |
13.56 |
0.565 |
0.00 |
0.09 |
3.3 |
|||
13.56 |
0.565 |
3.3 |
|||||||
13.54 |
0.565 |
3.3 |
|||||||
13.54 |
0.565 |
3.3 |
|||||||
13.58 |
0.566 |
3.3 |
|||||||
13.59 |
0.567 |
3.3 |
|||||||
Mean |
13.56 |
0.565 |
3.3 |
||||||
CV% |
0.2 |
- |
- |
||||||
Naphthalene |
3.6 |
16.04 |
0.656 |
0.01
|
0.07
|
3.5 |
|||
16.03 |
0.656 |
3.5 |
|||||||
16.06 |
0.657 |
3.5 |
|||||||
16.06 |
0.657 |
3.5 |
|||||||
16.13 |
0.659 |
3.5 |
|||||||
16.14 |
0.659 |
3.5 |
|||||||
Mean |
16.08 |
0.657 |
3.5 |
||||||
CV% |
0.3 |
- |
- |
||||||
Biphenyl |
4.0 |
26.27 |
0.906 |
0.01 |
0.15 |
4.1 |
|||
26.27 |
0.906 |
4.1 |
|||||||
26.32 |
0.907 |
4.1 |
|||||||
26.31 |
0.907 |
4.1 |
|||||||
26.46 |
0.910 |
4.2 |
|||||||
26.44 |
0.909 |
4.2 |
|||||||
Mean |
26.35 |
0.908 |
4.1 |
||||||
CV% |
0.3 |
- |
- |
||||||
Phenanthrene |
4.5 |
-* |
- |
0.00 |
0.09 |
- |
|||
-* |
- |
- |
|||||||
38.36 |
1.087 |
4.6 |
|||||||
38.37 |
1.087 |
4.6 |
|||||||
38.49 |
1.089 |
4.6 |
|||||||
38.46 |
1.089 |
4.6 |
|||||||
Mean |
38.42 |
1.088 |
4.6 |
||||||
CV% |
0.2 |
- |
- |
Table 3.: Measured and calculated data of SIKA Hardener MI (SIKA Härter MI) |
|||||
Test Item name |
Retention time (min) |
log k |
log Pow |
Pow |
Repeatability log unit |
Calculated |
|||||
test item prepared in eluent |
-* |
- |
- |
- |
0.02 |
6.33 |
0.073 |
2.10 |
127 |
||
6.36 |
0.077 |
2.11 |
130 |
||
6.33 |
0.073 |
2.10 |
127 |
||
6.33 |
0.073 |
2.10 |
127 |
||
6.31 |
0.070 |
2.10 |
125 |
||
test item prepared in acetonitrile |
6.32 |
0.072 |
2.10 |
126 |
|
6.34 |
0.074 |
2.11 |
128 |
||
Mean |
6.33 |
0.073 |
2.10 |
127 |
- |
Conf.int.(95%) |
0.015 |
- |
0.005 |
1.3 |
- |
CV% |
0.2 |
- |
- |
- |
- |
The retention times and the profile of chromatograms are the same, therefore the evaluated peak of the test item and the results of the log Pow refers to hydrolysis product Aldehyde M (2,2-Dimethyl-3-(4-morpho-linyl)propanal).
Description of key information
The substance hydrolysis fast in contact with water, thus it was technically not feasible to perform the study with the present substance. Instead the log Pow of the hydrolysis product was determined to be 2.1 at 25 °C.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.1
- at the temperature of:
- 25 °C
Additional information
Hydrolysis
The substance consists of two imine groups which are known to be hydrolytically unstable. The substance will undergo hydrolysis forming the respective aldehyde and amine compounds (please refer to IUCLID section 5.1.2). The test item rapidly decomposes in contact with water under formation of the respective aldehyde 2,2-dimethyl-3-(morpholin-4-yl)propanal (Aldehyde M) and amine 3-aminomethyl-3,5,5-trimethylcyclohexylamine (Isophorondiamine; IPDA). Thus, for the environmental risk assessment log Pow of the substance itself and the hydrolysis product were evaluated.
Key study for the test item and the hydrolysis product aldehyde M
A study was conducted in accordance with OECD TG 117 and Regulation (EC) No 440/2008 method A.8 to determine the partition coefficient of the test item. The test item consists of two imine groups which are known to be hydrolytically unstable. Therefore it was assumed that under the test conditions the substance will undergo hydrolysis forming the respective aldehyde and amine compounds. The hydrolysis products were determined to be aldehyde 2,2-dimethyl-3-(morpholin-4-yl)propanal (Aldehyde M) and amine 3-aminomethyl-3,5,5-trimethylcyclohexylamine (Isophorondiamine; IPDA) (please refer to IUCLID section 5.1.2). Using the HPLC method the partition coefficient (Pow) was determined in three independent measurements. Taken the initial assumption into account two stock solutions of the test substance and the hydrolysis product aldehyde M were prepared in acetonitrile. These stock solutions were diluted in the mobile phase (70 % methanol and 30 % water (v/v) resulting in concentrations of the test solutions of approximately 50 µg/mL. The resulting solution was directly measured via HPLC-UV at 25 ± 1 °C.
The reference item mix was analysed in six independent measurements and the test substance in three measurements, respectively. For each reference item, the capacity factor K was calculated from the retention time of thiourea and the retention time of the respective reference items. A calibration function (log K versus log Pow, linear fit) was determined using the literature values for Pow of the reference items and the retention times in the six determinations. The coefficient of determination r2 of the calibration function log K/Log Pow was calculated. According to the guideline criteria this value was considered as sufficient to use the calibration function for the determination of the log Pow of the test item. The retention times and the profile of chromatograms are the same for the test item itself and the hydrolysis product aldehyde M. Therefore it was concluded that under the test condition the test item undergoes hydrolysis. Thus, the log Pow of the parent substance could not be determined. The evaluated peak of the test item and the results of the log Pow refers to hydrolysis product aldehyde M (2,2-Dimethyl-3-(4-morpho-linyl)propanal).The log Pow was determined to be 2.10 ± 0.005 at 25 °C.
Supporting study for the Hydrolysis product 3-aminomethyl-3,5,5-trimethylcyclohexylamine (isophoron diamine; IPDA)
Two different study data for the hydrolysis product IPDA were available (Please refer to disseminated ECHA dossier CAS 2855-13-2).
In a supporting study the partition coefficient 1-octanol/water of isophorone diamine was determined according to OECD TG 107 (1995) and EC Method A.8 (1992) with the shake-flask method. The result was log Kow = 0.99 (Kow = 9.8) at 23 °C (pH 6.34 for water phase without test substance).
In a second supporting study the partition coefficient 1-octanol/water of isophorone diamine was determined according to OECD TG 107 (1981) with the shake-flask method. The result was log Kow = 0.79 at 23 °C. Experimental details have not been reported.
In conclusion, the reported study results were in the same range and were therefore regarded as reliable. A log Pow of 0.99 was regarded as worst case assumption.
Conclusion
Based on the results of the hydrolysis study it was concluded, that when getting into contact with water the substance undergoes fast hydrolysis. Thus, a experimental determination of the log Pow of the parent compound is technically not possible. Instead the log Pow of the respective aldehyde was determined to be 2.1 at 25 °C and the log Pow of the respective imine was determined to be 0.99.
For chemical hazard and exposure assessment the highest (worst case) log Pow of the hydrolysis products (2.1 from Aldehyde M) was used.
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