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EC number: 701-349-8 | 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:
- 19 July 2017 - 01 June 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Remarks:
- Study was conducted in accordance with international guidelines and in accordance with GLP. All guideline validity criteria were met.
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Version / remarks:
- Regulation (EC) 440/2008 of 30 May 2008
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- April 2004
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- other: N/A - Partition coefficient determined by HPLC method.
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 6.5
- Temp.:
- 30 °C
- pH:
- ca. 7
- Remarks on result:
- other: Limit value
- Conclusions:
- The test item was determined to have a partition coefficient (Log Pow) of > 6.5 at a mean temperature of 30 °C.
- Executive summary:
EU Method A.8. – The partition coefficient of the test item was determined using the HPLC method. The procedure employed was designed to be compatible with Method A.8., partition coefficient, of Commission Regulation (EC) No 440/2008 of 30 May 2008.
Following an initial estimation of the test item’s partition coefficient using KOWWIN v1.68, a main test was performed. The test system consisted of a high-performance liquid chromatograph with an appropriate detector, a reverse phase HPLC column with a very low percentage of polar groups and a mobile phase of methanol and purified water (55:45 v/v). Under these experimental conditions the column dead time and retention time of several guideline reference standards were determined. These data were used to determine the capacity factor of each reference standard and construct a calibration curve. The capacity factor of the test item was then sought by measuring its retention time under the described conditions, the test item was twice injected into the HPLC and a mean retention time determined.
For the test item a measured partition coefficient of log Pow > 6.5 was determined. The main component group in the chromatography was determined to be approximately 89 % by area percentage normalisation. This is consistent with the test item composition and as such, the partition coefficient of the main peak has been used to determine the Log Pow value. At a retention time of > 60 min, this peak was retained for a significantly longer time than that of the reference standard with the longest retention time. As such a limit value has been reported.
Reference
Evaluation of Data:
The capacity factor for each reference standard was calculated using Equation 1 & Equation 2:
Equation 1:
k’ = (tr– t0)/t0
Where:
k' = capacity factor
tr = retention time (min)
t0 = dead time retention time (min)
Construction of the Calibration Curve
A correlation of log k' versus log10Powof the reference standards was plotted using linear regression. The capacity factors (k') for the reference standards were calculated using Equation 1. The log10Powvalues are those quoted in Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.
Partition coefficient
Initially, the capacity factor of the test item was calculated using Equation 1. The partition coefficient was then calculated using Equation 2 with reference to the calibration curve.
Equation 2:
Log10Pow= (Log10k’ – A)/B
Where:
Pow = partition coefficient
k' = capacity factor
A = intercept of the calibration curve
B = slope of the calibration curve
Results – Preliminary Test:
The log10 Pow was estimated to be 7.85.
Results – Calibration:
The retention times of thiourea (dead time determination) and the retention times, capacity factors (k') and log10Powvalues for the reference standards are shown in Table 3 and Table 4.
Table 3: Retention Data for Thiourea
Dead Time |
Retention Time (mins) |
Mean Retention Time (mins) |
|
Injection 1 |
Injection 2 |
||
Thiourea |
1.361 |
1.361 |
1.361 |
Table 4: Retention Data for Reference Standards
Standard |
Retention Time (mins) |
Capacity Factor (k') |
Log10k' |
Log10Pow |
||
Injection 1 |
Injection 2 |
Mean |
||||
2-Butanone |
1.487 |
1.497 |
1.492 |
0.096 |
-1.02 |
0.3 |
Benzene |
2.012 |
2.026 |
2.019 |
0.484 |
-0.315 |
2.1 |
Naphthalene |
2.779 |
2.799 |
2.789 |
1.05 |
2.12 x 10-2 |
3.6 |
Phenanthrene |
4.417 |
4.466 |
4.441 |
2.26 |
3.55 |
4.5 |
Triphenylamine |
9.558 |
9.704 |
9.631 |
6.08 |
7.84 |
5.7 |
DDT |
12.191 |
12.396 |
12.293 |
8.04 |
9.05 |
6.5 |
Note: log10Powvalues are those reported in Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004
The calibration curve from which the sample results were taken yielded an equation of the line of: y = 0.3117x – 1.0568. The R2-value = 0.9921.
Results – Partition Coefficient of the Test Item:
The retention times, capacity factor and log10Powvalue determined for the test item are shown in Table 5.
Table 5: Test Item Partition Coefficient
Peak |
Injection |
Retention Time (mins) |
Capacity Factor (k') |
Log10 k' |
Log10 Pow |
Mean Area % |
Peak 1
|
1 |
8.387 |
5.16 |
0.713 |
5.68 |
4 |
2 |
8.576 |
5.30 |
0.725 |
5.72 |
||
Peak 2
|
1 |
19.781 |
13.5 |
1.13 |
> 6.5 |
7 |
2 |
19.854 |
13.6 |
1.13 |
> 6.5 |
||
Peak Group |
1 |
> 60 |
Not Determined |
> 6.5 |
89 |
|
2 |
> 60 |
Not Determined |
> 6.5 |
Overall result (main group, 89% by area normalization)
Log10Pow: > 6.5
Partition coefficient: > 3.16 x 106
The result from the preliminary estimate indicated that the HPLC method was suitable for determination of the partition coefficient.
As the test item does not contain any modes of dissociation within the environmentally relevant range, testing was performed at approximately neutral pH with the test item in a non-ionized form.
The main component group (> 60 min) in the chromatography was determined to be approximately 89% by area percentage normalization. This is consistent with the test item and as such, the partition coefficient of the main peak has been reported.
Description of key information
Partition coefficient: Log Pow: > 6.5 at 30.0°C; EU Method A.8. (HPLC Method); R. Butler (2018)
Key value for chemical safety assessment
Additional information
EU Method A.8. – The partition coefficient of the test item was determined using the HPLC method. The procedure employed was designed to be compatible with Method A.8., partition coefficient, of Commission Regulation (EC) No 440/2008 of 30 May 2008.
Following an initial estimation of the test item’s partition coefficient using KOWWIN v1.68, a main test was performed. The test system consisted of a high-performance liquid chromatograph with an appropriate detector, a reverse phase HPLC column with a very low percentage of polar groups and a mobile phase of methanol and purified water (55:45 v/v). Under these experimental conditions the column dead time and retention time of several guideline reference standards were determined. These data were used to determine the capacity factor of each reference standard and construct a calibration curve. The capacity factor of the test item was then sought by measuring its retention time under the described conditions, the test item was twice injected into the HPLC and a mean retention time determined.
For the test item a measured partition coefficient of log Pow > 6.5 was determined. The main component group in the chromatography was determined to be approximately 89 % by area percentage normalisation. This is consistent with the test item composition and as such, the partition coefficient of the main peak has been used to determine the Log Pow value. At a retention time of > 60 min, this peak was retained for a significantly longer time than that of the reference standard with the longest retention time. As such a limit value has been reported.
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