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EC number: 942-225-5 | 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
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Deviations:
- no
- GLP compliance:
- not specified
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: 61703003 - Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 2.86 - < 2.9
- Temp.:
- 25 °C
- pH:
- ca. 1
- Key result
- Type:
- log Pow
- Partition coefficient:
- > -1.87 - < -1.83
- Temp.:
- 25 °C
- pH:
- ca. 4
- Key result
- Type:
- log Pow
- Partition coefficient:
- < 13
- Temp.:
- 25 °C
- pH:
- ca. 7
- Key result
- Type:
- log Pow
- Partition coefficient:
- < -3
- Temp.:
- 25 °C
- pH:
- ca. 9
- Details on results:
- The partition coefficient of the test substance was calculated from the ratio of the concentrations found in the two phases at three different phase volume ratios n-octanol/aqueous buffer solution. In order to obtain a material balance, the sum of the test item concentrations in the octanolic and the aqueous phases after equilibration was compared with the test item concentrations in the stock solutions (octanolic at pH 1; aqueous at pH 4, 7 and 9).
- Conclusions:
- The flask-shaking method according to EU Testing Guideline A.8 was used to determine the partition coefficient of the test item at 25 °C. The test item was partitioned between n-octanol and aqueous buffer solutions. The test item concentration in each phase after equilibration was determined by HP
LC. The 95% confidence intervals for log Pow are as follows:
log Pow: 2.86 to 2.90 at pH 1
log Pow: - 1.87 to (- 1.83) at pH 4
log Pow: < - 3.0 at pH 7
log Pow: < - 3.0 at pH 9 - Executive summary:
The flask-shaking method similar to EU Testing Guideline A.8 was used to determine the partition coefficient of the test item at 25 °C. The test item was partitioned between n-octanol and aqueous buffer solutions. The test item concentration in each phase after equilibration was determined by HPLC. The 95% confidence intervals for log Pow are as follows:
log Pow: 2.86 to 2.90 at pH 1
log Pow: - 1.87 to (- 1.83) at pH 4
log Pow: < - 3.0 at pH 7
log Pow: < - 3.0 at pH 9
Reference
Single values of the measurements at pH 1
cs |
454.1 mg/l = 3.60 · 10-4 M |
||||||
|
Phase volume ratio n-octanol/water 2:1 |
Phase volume ratio n-octanol/water 1:1 |
Phase volume ratio n-octanol/water 1:2 |
||||
|
Sample 1 |
Sample 2 |
Sample 1 |
Sample 2 |
Sample 1 |
Sample 2 |
|
fo |
5 |
5 |
5 |
5 |
5 |
5 |
|
Vo |
10 |
10 |
10 |
10 |
10 |
10 |
|
co |
455.8 |
460.2 |
452.2 |
462.8 |
462.1 |
460.4 |
|
fw |
1 |
1 |
1 |
1 |
1 |
1 |
|
Vw |
100 |
100 |
100 |
100 |
100 |
100 |
|
cw |
0.644 |
0.575 |
0.582 |
0.59 |
0.608 |
0.611 |
|
Pow |
708 |
800 |
777 |
784 |
760 |
754 |
|
log Pow |
2.85 |
2.9 |
2.89 |
2.89 |
2.88 |
2.88 |
|
% re- covery |
100.4 |
101.4 |
99.7 |
102 |
102 |
101.7 |
* detection limit of the HPLC method under consideration of the dilution before analysis
cs : concentration of ZK 2218 in stock solution (pH 1 and 4: octanolic, pH 7 and 9:
aqueous [mg/l]
fo : dilution factor, octanolic phase, refers to dilution of octanolic phase before analysis
Vo : injection volume, octanolic phase [μl]
co : equilibrium concentration of the test item in octanolic phase [mg/l]
fw : dilution factor, aqueous phase, refers to dilution of aqueous phase before analysis
cw : equilibrium concentration of the test item in aqueous phase [mg/l]
Pow = co/ cw : n-octanol/water partition coefficient
% recovery = ((co · Vwt + co ·Vot )/ cs · Vs ) · 100
% recovery : sum of amount in octanolic and aqueous phase after partitioning compared to applied
amount of the test item [%]
Vwt : total volume of aqueous phase [ml]
Vot : total volume of octanolic phase [ml]
Vs : volume of stock solution applied [ml]
Single values of the measurements at pH 4
cs |
1184 mg/l = 9.40 · 10-4 M |
||||||
|
Phase volume ratio n-octanol/water 2:1 |
Phase volume ratio n-octanol/water 1:1 |
Phase volume ratio n-octanol/water 1:2 |
||||
|
Sample 1 |
Sample 2 |
Sample 1 |
Sample 2 |
Sample 1 |
Sample 2 |
|
fo |
5 |
5 |
5 |
5 |
5 |
5 |
|
Vo |
10 |
10 |
10 |
10 |
10 |
10 |
|
co |
16.29 |
16.3 |
18.01 |
16.16 |
16.66 |
15.89 |
|
fw |
10 |
10 |
10 |
10 |
10 |
10 |
|
Vw |
25 |
25 |
25 |
25 |
25 |
25 |
|
cw |
1173 |
1152 |
1171 |
1166 |
1172 |
1170 |
|
Pow |
0.014 |
0.014 |
0.015 |
0.014 |
0.014 |
0.014 |
|
log Pow |
-1.86 |
-1.85 |
-1.81 |
-1.86 |
-1.85 |
-1.87 |
|
% re- covery |
101.8 |
100.1 |
100.4 |
99.8 |
99.7 |
99.5 |
Single values of the measurements at pH 7
cs |
1188 mg/l = 9.43 · 10-4 M |
||||||
|
Phase volume ratio n-octanol/water 2:1 |
Phase volume ratio n-octanol/water 1:1 |
Phase volume ratio n-octanol/water 1:2 |
||||
|
Sample 1 |
Sample 2 |
Sample 1 |
Sample 2 |
Sample 1 |
Sample 2 |
|
fo |
5 |
5 |
5 |
5 |
5 |
5 |
|
Vo |
25 |
25 |
25 |
25 |
25 |
25 |
|
co |
< 1.15* |
< 1.15* |
< 1.15* |
< 1.15* |
< 1.15* |
< 1.15* |
|
fw |
10 |
10 |
10 |
10 |
10 |
10 |
|
Vw |
25 |
25 |
25 |
25 |
25 |
25 |
|
cw |
1172 |
1169 |
1183 |
1169 |
1175 |
1161 |
|
Pow |
< 9.81 · 10-4 |
< 9.84 · 10-4 |
< 9.72 · 10-4 |
< 9.84 · 10-4 |
< 9.79 · 10-4 |
< 9.91 · 10-4 |
|
log Pow |
< - 3.0 |
< - 3.0 |
< - 3.0 |
< - 3.0 |
< - 3.0 |
< - 3.0 |
|
% re- covery |
98.8 |
98.6 |
99.7 |
98.5 |
99 |
97.8 |
Single values of the measurements at pH 9
cs |
1200 mg/l = 9.53 · 10-4 M |
||||||
|
Phase volume ratio n-octanol/water 2:1 |
Phase volume ratio n-octanol/water 1:1 |
Phase volume ratio n-octanol/water 1:2 |
||||
|
Sample 1 |
Sample 2 |
Sample 1 |
Sample 2 |
Sample 1 |
Sample 2 |
|
fo |
5 |
5 |
5 |
5 |
5 |
5 |
|
Vo |
25 |
25 |
25 |
25 |
25 |
25 |
|
co |
< 1.15* |
< 1.15* |
< 1.15* |
< 1.15* |
< 1.15* |
< 1.15* |
|
fw |
10 |
10 |
10 |
10 |
10 |
10 |
|
Vw |
25 |
25 |
25 |
25 |
25 |
25 |
|
cw |
1187 |
1187 |
1185 |
1175 |
1180 |
1185 |
|
Pow |
< 9.69 · 10-4 |
< 9.69 · 10-4 |
< 9.70 · 10-4 |
< 9.79 · 10-4 |
< 9.75 · 10-4 |
< 9.70 · 10-4 |
|
log Pow |
< - 3.0 |
< - 3.0 |
< - 3.0 |
< - 3.0 |
< - 3.0 |
< - 3.0 |
|
% re- covery |
99 |
99 |
98.8 |
97.9 |
98.4 |
98.8 |
From the ratio of the concentration of the test substance in the two phases (6 measurements at each pH value) the following mean partition coefficients were obtained for pH 1 and 4. The mean log Pow values together with their 95 % confidence intervals were calculated from the mean Pow values and their standard deviations.
The 95 % confidence intervals were calculated according to the formula:
95 % CI = ((tn-1)x s))/(n1/2)
tn-1:integral limits of the t-distribution for (n-1) degrees of freedom and P = 95 % (n = 6 => tn-1 = 2.57)
s: standard deviation
n: degrees of freedom (= number of measurements, n = 6)
At pH 7 and 9, the concentration in the octanolic phases after partitioning was below the quantitation limit (L0O) of the HPLC method under consideration of the injection volume and dilution before analysis. Therefore the Pow and the log Pow values are only given as "smaller than - 3.0" and no confidence intervals were calculated.
Description of key information
The flask-shaking method according to EU Testing Guideline A.8 was used to determine the partition coefficient of the test item at 25 °C. The test item was partitioned between n-octanol and aqueous buffer solutions. The test item concentration in each phase after equilibration was determined by HP LC. The 95% confidence intervals for log Pow are as follows:
log Pow: 2.86 to 2.90 at pH 1
log Pow: - 1.87 to (- 1.83) at pH 4
log Pow: < - 3.0 at pH 7
log Pow: < - 3.0 at pH 9
Key value for chemical safety assessment
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.
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