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EC number: 943-623-1 | 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
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:
- The study was conducted between 10 November 2015 and 04 April 2016.
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Remarks:
- The study was considered to be a reliability 1 as it has been conducted according to OECD Test Guideline 123 using the slow stirring method and in compliance with GLP.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- slow-stirring method
- Partition coefficient type:
- octanol-water
- Analytical method:
- gas chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.32
- Temp.:
- 25 °C
- pH:
- >= 5.8 - <= 9.8
- Conclusions:
- The partition coefficient (Pow) of the test item has been determined at a test temperature of 25.0 ± 0.5°C, using the slow-stirring method. The results are summarized in the following table:
Vessel A B C
Mean Log10 Pow 4.32 4.31 4.32
Standard Deviation 2.50 x 10-2 3.44 x 10-2 1.65 x 10-2
Variance 6.24 x 10-4 1.18 x 10-3 2.71 x 10-4
Weighted average log10 Pow : 4.32
Partition coefficient (Pow) : 2.08 x 104
Variance weighted log10 Pow standard deviation : 3.37 x 10-3 - Executive summary:
The partition coefficient of the test item, IFF 215 (Floriane), was determined to be 4.32, log10 Pow 2.08 x 104 according to OECD Test Guideline 123 using the stirring method.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- The study was conducted between 22 May 2014 and 23 August 2014.
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Remarks:
- The st udy was considered to be a reliability 1 as it has been conducted according to OECD Test Guideline 117 using the HPLC method and in compliance with GLP.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- >= 5.06 - <= 5.59
- Temp.:
- 30 °C
- pH:
- ca. 7
- Details on results:
- Preliminary estimate
The log10 Pow value was calculated to be 4.50.
Definitive test
Overall log10 Pow range: 5.06 to 5.59
Overall partition coefficient range: 1.13E+05 to 3.86E+05
In the absence of any relevant dissociating functional groups, no specific manipulation of the mobile phase pH was necessary to ensure that the test item was in an unionized form. Therefore the determination was performed at an approximately neutral pH.
Identification of the peaks of interest was performed with the assistance of analytical data provided by the Sponsor. - Conclusions:
- The partition coefficient range of the test item has been determined to be 1.13E+05 to 3.86E+05, log10 Pow 5.06 to 5.59.
- Executive summary:
The partition coefficient of the test item, IFF 215 (Floriane), was determined to be 1.13E+05 to 3.86E+05, log10 Pow 5.06 to 5.59 according to OECD Test Guideline 117 using the HPLC method.
Referenceopen allclose all
Results
The mean peak areas obtained for the stock solution analysis, organic phase analysis and aqueous phase analysis are shown in the following tables:
Stock Analysis
Solution |
Mean Peak Area |
Standard 167 mg/L |
2.0036 x 107 |
Standard 164 mg/L |
1.9762 x 107 |
Organic phase matrix blank |
No significant response |
Stock solution A |
1.7627 x 107 |
Stock solution B |
1.7983 x 107 |
Stock solution C |
1.8612 x 107 |
Organic Phase Analysis
Solution |
Mean Peak Area |
Standard 176 mg/L |
2.0263 x 107 |
Standard 160 mg/L |
1.8249 x 107 |
Organic phase matrix blank |
No significant response |
Vessel A, 48.5 Hr organic phase sample |
1.8471 x 107 |
Standard 153 mg/L |
1.6243 x 107 |
Standard 151 mg/L |
1.6609 x 107 |
Organic phase matrix blank |
No significant response |
Vessel A, 70.5 Hr organic phase sample |
1.6260 x 107 |
Standard 163 mg/L |
1.9894 x 107 |
Standard 161 mg/L |
1.9887 x 107 |
Organic phase matrix blank |
No significant response |
Vessel A, 94.5 Hr organic phase sample |
1.9139 x 107 |
Standard 151 mg/L |
1.9032x 107 |
Standard 163 mg/L |
2.0081x 107 |
Organic phase matrix blank |
No significant response |
Vessel A, 162.5 Hr organic phase sample |
18731x 107 |
Vessel B, 162.5 Hr organic phase sample |
1.8834x 107 |
Vessel C, 162.5 Hr organic phase sample |
1.9176x 107 |
Vessel A, 168 Hr organic phase sample |
1.8682x 107 |
Vessel B, 168 Hr organic phase sample |
1.9265x 107 |
Vessel C, 168 Hr organic phase sample |
1.8972x 107 |
Organic Phase Analysis (continued)
Solution |
Mean Peak Area |
Standard 152 mg/L |
1.8554 x 107 |
Standard 151 mg/L |
1.8752 x 107 |
Organic phase matrix blank |
No significant response |
Vessel A, 210 Hr organic phase sample |
1.9591 x 107 |
Vessel B, 210 Hr organic phase sample |
1.8862 x 107 |
Vessel C, 210 Hr organic phase sample |
1.9009 x 107 |
Vessel A, 215 Hr organic phase sample |
1.9493 x 107 |
Vessel B, 215 Hr organic phase sample |
1.9667 x 107 |
Vessel C, 215 Hr organic phase sample |
1.8934 x 107 |
Standard 157 mg/L |
1.9859 x 107 |
Standard 151 mg/L |
1.9135 x 107 |
Organic phase matrix blank |
No significant response |
Vessel A, 234 Hr organic phase sample |
1.9072 x 107 |
Vessel B, 234 Hr organic phase sample |
1.9429 x 107 |
Vessel C, 234 Hr organic phase sample |
1.9081 x 107 |
Table 9– Aqueous Phase Analysis
Solution |
Mean Peak Area |
Standard 1.14 mg/L |
2.4541 x 105 |
Standard 1.01 mg/L |
2.1132 x 105 |
Aqueous phase matrix blank |
No significant response |
Vessel A, 48.5 Hr aqueous phase sample |
1.0081 x 106 |
Standard 1.07 mg/L |
2.1688x 105 |
Standard 1.06 mg/L |
2.1416x 105 |
Aqueous phase matrix blank |
No significant response |
Vessel A, 70.5 Hr aqueous phase sample |
7.9793x 105 |
Standard 4.23 mg/L |
8.8734x 105 |
Standard 4.12 mg/L |
8.8298x 105 |
Aqueous phase matrix blank |
No significant response |
Vessel A, 94.5 Hr aqueous phase sample |
1.0085x 106 |
Table – Aqueous Phase Analysis (continued)
Solution |
Mean Peak Area |
Standard 4.22 mg/L |
9.6384x 105 |
Standard 4.12 mg/L |
9.4660x 105 |
Aqueous phase matrix blank |
No significant response |
Vessel A,162.5Hr aqueous phase sample |
1.0196x 106 |
Vessel B,162.5Hr aqueous phase sample |
9.9429x 105 |
Vessel C,162.5Hr aqueous phase sample |
1.0278x 106 |
Vessel A, 168 Hr aqueous phase sample |
1.0540x 106 |
Vessel B, 168 Hr aqueous phase sample |
1.2491x 106 |
Vessel C, 168 Hr aqueous phase sample |
1.0371x 106 |
Standard 4.34 mg/L |
9.9546 x 105 |
Standard 4.40 mg/L |
1.0015 x 106 |
Aqueous phase matrix blank |
No significant response |
Vessel A, 210 Hr aqueous phase sample |
1.0579x 106 |
Vessel B,210Hr aqueous phase sample |
1.0674x 106 |
Vessel C,210Hr aqueous phase sample |
1.0221x 106 |
Vessel A, 215 Hr aqueous phase sample |
1.1387x 106 |
Vessel B, 215 Hr aqueous phase sample |
1.0893x 106 |
Vessel C, 215 Hr aqueous phase sample |
1.1210x 106 |
Standard 4.08 mg/L |
9.5123x 105 |
Standard 4.10 mg/L |
9.4640x 105 |
Aqueous phase matrix blank |
No significant response |
Vessel A, 234 Hr aqueous phase sample |
1.0903x 106 |
Vessel B,234Hr aqueous phase sample |
1.0730x 106 |
Vessel C,234Hr aqueous phase sample |
1.0457x 106 |
The sampling times, analyzed concentration (mg/L) of the respective phases, aqueous phase pH and resulting partition coefficient values (as log10Pow) are shown in the following tables. The mean stock solution concentration on analysis was 1.50 x 104mg/L.
Vessel A
Sample Number |
Equilibration Time (Hours) |
Organic Phase Concentration (mg/L) |
Aqueous Phase Concentration (mg/L) |
Aqueous Phase |
Log10Pow |
1 |
48.5 |
1.61 x 104 |
0.760 |
7.1 |
4.33 |
2 |
70.5 |
1.50 x 104 |
0.631 |
7.1 |
4.38 |
3 |
94.5 |
1.56 x 104 |
0.760 |
9.8 |
4.31 |
4 |
162.5 |
1.50 x 104 |
0.712 |
7.1 |
4.32 |
5 |
168 |
1.50 x 104 |
0.736 |
7.0 |
4.31 |
6 |
210 |
1.59 x 104 |
0.741 |
7.1 |
4.33 |
7 |
215 |
1.58 x 104 |
0.797 |
7.1 |
4.30 |
8 |
234 |
1.51 x 104 |
0.752 |
7.2 |
4.30 |
Vessel B
Sample Number |
Equilibration Time (Hours) |
Organic Phase Concentration (mg/L) |
Aqueous Phase Concentration (mg/L) |
Aqueous Phase |
Log10Pow |
1 |
162.5 |
1.51 x 104 |
0.695 |
6.2 |
4.34 |
2 |
168 |
1.54 x 104 |
0.873 |
5.8 |
4.25 |
3 |
210 |
1.53 x 104 |
0.747 |
6.0 |
4.31 |
4 |
215 |
1.60 x 104 |
0.762 |
6.4 |
4.32 |
5 |
234 |
1.54 x 104 |
0.740 |
6.1 |
4.32 |
Vessel C
Sample Number |
Equilibration Time (Hours) |
Organic Phase Concentration (mg/L) |
Aqueous Phase Concentration (mg/L) |
Aqueous Phase |
Log10Pow |
1 |
162.5 |
1.54 x 104 |
0.718 |
9.8 |
4.33 |
2 |
168 |
1.52 x 104 |
0.724 |
6.8 |
4.32 |
3 |
210 |
1.54 x 104 |
0.715 |
7.0 |
4.33 |
4 |
215 |
1.54 x 104 |
0.785 |
6.7 |
4.29 |
5 |
234 |
1.51 x 104 |
0.721 |
6.8 |
4.32 |
For each of the three test vessels, the slope of the correlation was tested statistically to ensure it did not differ significantly from zero. This was performed using the t test and a probability value of P = 0.05 (critical value = 2.45 for 6 degrees of freedom (vessel A) and 3.18 for 3 degrees of freedom (vessel B and vessel C)). The results are summarized in the following table:
Table
Vessel |
A |
B |
C |
Slope |
-1.98 x 10-4 |
3.53 x 10-4 |
-1.81 x 10-4 |
Value of t |
1.67 |
0.586 |
0.632 |
Slope Statistically Different From Zero |
No |
No |
No |
As equilibrium was confirmed, the mean log10partition coefficient value, the standard deviation and variance was calculated for each vessel. This then allowed the final variance weighted average and standard deviation to be calculated as the definitive result for the test. The results are summarized in the following table:
Table14
Vessel |
A |
B |
C |
Mean Log10Pow |
4.32 |
4.31 |
4.32 |
Standard Deviation |
2.50 x 10-2 |
3.44x 10-2 |
1.65x 10-2 |
Variance |
6.24 x 10-4 |
1.18 x 10-3 |
2.71x 10-4 |
Weighted average log10Pow : 4.32
Partition coefficient (Pow) : 2.08 x 104
Variance weighted log10Powstandard deviation : 3.37 x 10-3
Validation
The linearity of the detector response with respect to concentration was assessed over relevant concentration ranges for each matrix analyzed during the determination of partition coefficient. In each case, the results were satisfactory with a correlation coefficient of at least 0.9998 being obtained. The results are summarized in the following table:
Table
Analysis |
Matrix |
Nominal Concentration Range (mg/L) |
Correlation Coefficient (r) |
Stock solution and organic phases |
Acetone: water saturated n‑octanol (99:1 v/v) |
50 to 250 |
0.9998 |
Aqueous phases |
iso-Octane |
0.5 to 8.0 |
0.9999 |
Recovery of analysis of the aqueous phase sample extraction procedure was assessed and proved adequate for the test. At a nominal concentration of 0.2 mg/L, a mean percentage recovery of 86.4 % was obtained (n = 5, range 82.4 to 90.9%, RSD = 3.7%).
Calibration
The retention times of the dead time and the retention times, capacity factors (k') and log10Powvalues for the reference standards are shown in the following tables:Dead Time |
Retention Time (mins) |
Mean Retention Time (mins) |
|
Injection 1 |
Injection 2 |
||
Thiourea |
2.088 |
2.095 |
2.092 |
Standard |
Retention Time (mins) Injection 1 |
Retention Time (mins) Injection 2 |
Mean Retention Time (mins) |
Capacity Factor (k') |
Log10k' |
Log10Pow |
Benzene |
3.362 |
3.362 |
3.362 |
0.607 |
-0.216 |
2.1 |
Toluene |
4.162 |
4.169 |
4.166 |
0.992 |
-3.65 x 10-3 |
2.7 |
Naphthalene |
4.939 |
4.946 |
4.943 |
1.363 |
0.135 |
3.6 |
Phenanthrene |
8.611 |
8.604 |
8.608 |
3.115 |
0.494 |
4.5 |
Triphenylamine |
17.122 |
17.114 |
17.118 |
7.185 |
0.856 |
5.7 |
DDT |
22.882 |
22.882 |
22.882 |
9.940 |
0.997 |
6.5 |
Partition coefficient of sample
The retention times, capacity factor and log10Powvalue determined for the sample are shown in the following table:Component |
Injection |
Retention Time (mins) |
Capacity Factor (k') |
Log10k' |
Log10Pow |
Mean Log10Pow |
1 |
1 |
10.879 |
4.202 |
0.623 |
5.06 |
5.06 |
2 |
10.879 |
4.202 |
0.623 |
5.06 |
||
2 |
1 |
11.599 |
4.546 |
0.658 |
5.18 |
5.18 |
2 |
11.599 |
4.546 |
0.658 |
5.18 |
||
3 |
1 |
13.284 |
5.351 |
0.728 |
5.43 |
5.43 |
2 |
13.291 |
5.355 |
0.729 |
5.43 |
||
4 |
1 |
14.522 |
5.943 |
0.774 |
5.59 |
5.59 |
2 |
14.522 |
5.943 |
0.774 |
5.59 |
The percentage area normalization of the four peaks quantified is summarized in the following table:
Component |
Mean Percentage Area (%) |
Mean Log10Pow |
1 |
2.7 |
5.06 |
2 |
88.0 |
5.18 |
3 |
5.5 |
5.43 |
4 |
3.8 |
5.59 |
Description of key information
Two studies were carried out to determine the partition coefficient of the test item IFF 215 (Floriane). The results were as follows:
Study 41401226 (2014): The partition coefficient of the test item, IFF 215 (Floriane), was determined to be 1.13E+05 to 3.86E+05, log10 Pow 5.06 to 5.59 according to OECD Test Guideline 117 using the HPLC methodStudy 41502515 (2016): The partition coefficient of the test item, IFF 215 (Floriane), was determined to be 2.08 x 104, log10 Pow 4.32 according to OECD Test Guideline 123 using the slow stirring method.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 4.32
- at the temperature of:
- 25 °C
Additional information
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.