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EC number: 271-867-2 | CAS number: 68610-51-5
- 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
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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:
- 10 June 2013 - 19 July 2013
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- The study has been performed according to OECD and/or EC guidelines, and according to GLP principles. This study was conducted in response to ECHA Communication Number: CCH-D-0000002986-60-01/D Concerning Notification of a Draft Decision on a Compliance Check under Regulation (EC) No 1907/2006.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)
- Deviations:
- yes
- Remarks:
- see below under "principles of method if other than guidelines
- Principles of method if other than guideline:
- List of deviations
List of protocol deviations
Validation of an analytical method for water samples:
During validation, the mean accuracy at 0.1μg/l and 0.25 μg/l was 53% and 73% respectively. The coefficient of variation was ≤ 20% at both concentration levels. Though the criterion that mean accuracy should be in the range 70-110% was not met at 0.1 μg/l, the method was accepted for analysis in the target concentration range of 0.1 and 0.25 μg/l. During performance of the slow-stirring test, accuracy samples were analysed on each day of analysis. Mean accuracy at 0.1 μg/l was then between 83 and 97% and at 0.25 μg/l between 88 and 102%. This confirmed that the analytical method is suitable for the analysis of the test substance in water in the concentration range
0.1 - 0.25 μg/l. The study integrity was not adversely affected by the deviation.
List of standard operating procedures deviations
There were no deviations from standard operating procedures (SOPs). - GLP compliance:
- yes
- Type of method:
- other: slow stirring.
- Partition coefficient type:
- octanol-water
- Analytical method:
- other: LCMSMS with electrospray ionization
- Type:
- log Pow
- Partition coefficient:
- 7.93
- Temp.:
- 25 °C
- Remarks on result:
- other: Neutral pH
- Details on results:
- QSAR calculation of pKa and log Pow
Calculation of the pKa
Using the Perrin calculation method, a pKa between 11.6 and 12.6 was calculated for the phenol groups in the n=1, n=2 and n=3 structure of the test substance. These groups are acidic groups which are in their non-ionised form at neutral pH. The test substance structures do not contain basic groups.
Calculation of the Pow
Using the Rekker calculation method, a log Pow of 11.92, 17.67 and 23.42 was calculated for the n=1, n=2 and n=3 structure of the test substance respectively.
Main study – slow-stirring method
The results of the slow-stirring method are given in Table 8, calculations of the mean and sigma log Pow in Table 9 and the regression of the log Pow against time per sampling point of vessel 1, 2 and 3 are presented in Figure 7, Figure 8 and Figure 9 respectively. Concentrations reported in this chapter are of the test substance based on the response for the n=1 structure.
Equilibrium was achieved when six or seven time points interspersed by a minimum period of five hours yielded a slope that was not significantly different from zero at a p-level of 0.05. The first sample was excluded from the calculations. Appendix 1 presents the calculations and regression of the
1-octanol/water concentration ratio against time over time per sampling point.
The analysed concentration of the stock solution was 9.77 g/l. The recoveries were determined according to this value based on the analysed concentration in 1-octanol assuming the concentration in water as negligible.
A small response at the retention time of the test substance in water was detected in the chromatogram of the blank accuracy sample. The contribution of the response to the LOQ level 2 µg/l was 22%. Since this value was < 30%, the specificity requirements were met and the analytical method was found to be specific for the test substance.
Conclusion
The slow-stirring method was applied for the determination of the partition coefficient (Pow) of
Lowinox® CPL. Based on the response for the n=1 structure of the test substance, the Pow value at neutral pH and 25°C, was determined to be 8.51 x 107. It corresponds with a log Pow value of 7.93. - Conclusions:
- The slow-stirring method was applied for the determination of the partition coefficient (Pow) of Lowinox® CPL. Based on the response for the n=1 structure of the test substance, the Pow value at neutral pH and 25°C, was determined to be 8.51 x 107. It corresponds with a log Pow value of 7.93.
- Executive summary:
This study was conducted in response to ECHA Communication Number: CCH-D-0000002986-60-01/D Concerning Notification of a Draft Decision on a Compliance Check under Regulation (EC) No 1907/2006. The slow-stirring method was applied for the determination of the partition coefficient (Pow) of Lowinox® CPL. Based on the response for the n=1 structure of the test substance, the Pow value at neutral pH and 25°C, was determined to be 8.51 x 107. It corresponds with a log Pow value of 7.93.
Reference
Table 8 Main study – Powof the test substance
Vessel |
Sampling point |
Date and time of sampling |
Analysed concentration |
Pow |
Log Pow |
||||
|
1-octanol |
water |
Rec2 [%] |
|
individual |
mean |
|||
|
|
|
|
|
|
|
|
|
|
1 |
1 |
12-jul-2013 09:45 |
9.89 |
2.12 x 10-7 |
101 |
4.66 x 107 |
7.671 |
8.04 |
|
|
2 |
12-jul-2013 14:50 |
10.1 |
7.53 x 10-8 |
103 |
1.34 x 108 |
8.13 |
|
|
|
3 |
15-jul-2013 08:20 |
10.1 |
1.26 x 10-7 |
103 |
7.98 x 107 |
7.90 |
|
|
|
4 |
15-jul-2013 13:45 |
10.3 |
8.58 x 10-8 |
105 |
1.20 x 108 |
8.08 |
|
|
|
5 |
16-jul-2013 09:40 |
10.1 |
9.14 x 10-8 |
103 |
1.10 x 108 |
8.04 |
|
|
|
6 |
16-jul-2013 15:05 |
10.2 |
8.67 x 10-8 |
104 |
1.18 x 108 |
8.07 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
2 |
1 |
12-jul-2013 09:45 |
9.69 |
6.72 x 10-7 |
99 |
1.44 x 107 |
7.161 |
7.72 |
|
|
2 |
12-jul-2013 14:50 |
10.2 |
2.26 x 10-7 |
104 |
4.51 x 107 |
7.65 |
|
|
|
3 |
15-jul-2013 08:20 |
11.1 |
2.49 x 10-7 |
114 |
4.48 x 107 |
7.65 |
|
|
|
4 |
15-jul-2013 13:45 |
11.9 |
1.94 x 10-7 |
122 |
6.13 x 107 |
7.79 |
|
|
|
5 |
16-jul-2013 09:40 |
10.1 |
1.53 x 10-7 |
103 |
6.57 x 107 |
7.82 |
|
|
|
6 |
16-jul-2013 15:05 |
10.6 |
1.45 x 10-7 |
109 |
7.30 x 107 |
7.86 |
|
|
|
7 |
19-jul-2013 08:40 |
9.63 |
2.63 x 10-7 |
99 |
3.66 x 107 |
7.56 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
3 |
1 |
12-jul-2013 09:45 |
9.82 |
1.56 x 10-7 |
100 |
6.31 x 107 |
7.801 |
7.94 |
|
|
2 |
12-jul-2013 14:50 |
10.3 |
1.35 x 10-7 |
105 |
7.61 x 107 |
7.88 |
|
|
|
3 |
15-jul-2013 08:20 |
11.2 |
2.18 x 10-7 |
114 |
5.13 x 107 |
7.71 |
|
|
|
4 |
15-jul-2013 13:45 |
9.92 |
8.40 x 10-8 |
101 |
1.18 x 108 |
8.07 |
|
|
|
5 |
16-jul-2013 09:40 |
10.5 |
8.51 x 10-8 |
108 |
1.24 x 108 |
8.09 |
|
|
|
6 |
16-jul-2013 15:05 |
10.2 |
8.94 x 10-8 |
105 |
1.14 x 108 |
8.06 |
|
|
|
7 |
19-jul-2013 08:40 |
10.2 |
1.44 x 10-7 |
102 |
6.89 x 107 |
7.84 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Meanlog Pow 3 |
7.93 |
|
|
|
|||
|
|
Mean Pow 3 |
8.51 x 107 |
|
|
|
|||
|
|
Average sigma log Pow 3 |
0.1 |
|
|
|
|||
|
|
|
|
|
|
|
|
|
|
1The calculations were performed with exclusion of sample 1, because the equilibrium was not reached yet.
2 Recovery (Rec) was calculated from the concentration analysed in the 1-octanol sample. Concentration in the water sample was considered negligible.
3Calculations
presented inTable
9.
Table
9 Calculations
of mean and sigma Pow
|
Vessel 11 |
Vessel 21 |
Vessel 31 |
Average |
|
|
|
|
|
P value slope |
0.93 |
0.86 |
0.57 |
|
|
|
|
|
|
log Pow, i / av |
8.04 |
7.72 |
7.92 |
7.93 |
|
|
|||
Variance |
0.00577 |
0.0114 |
0.0202 |
|
Weigthing factor (wi) |
173 |
88.0 |
49.5 |
|
log Pow* weigthing factor |
1394 |
679 |
392 |
|
|
|
|||
log Pow, i - log Pow, av |
0.11 |
-0.21 |
-0.0118 |
|
wi * (log Pow, i - log Pow, av)2 |
2.11 |
3.91 |
0.00684 |
|
wi * (n-1) |
347 |
176 |
98.9 |
|
|
|
|||
var log Pow, av |
|
0.0097 |
||
sigma log Pow, av |
|
0.098 |
1 The calculations were performed with exclusion of sampling point 1 because equilibrium was not reached yet.
Description of key information
The HPLC method was used to determine the log Pow range of the test substance: the major components of the substance have log Pow between 7.17 and 8.17. At the request of ECHA, Communication Number: CCH-D-0000002986-60-01/D Concerning Notification of a Draft Decision on a Compliance Check under Regulation (EC) No 1907/2006, the slow-stirring method was applied for the determination of the partition coefficient (Pow) of Lowinox® CPL. Based on the response for the n=1 structure of the test substance, the Pow value at neutral pH and 25°C, was determined to be 8.51 x 107. It corresponds with a log Pow value of 7.93.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 7.93
- at the temperature of:
- 25 °C
Additional information
Two GLP studies were originally available to cover this endpoint of which 1 was not useful because the wrong method was chosen (shake-flask method is not applicable for this substance). The result of 1 study was originally considered, i.e. the result of the HPLC method. The HPLC method was used to determine the log Pow range of the test substance: the major components of the substance have log Pow between 7.17 and 8.17. At the request of ECHA, Communication Number: CCH-D-0000002986-60-01/D Concerning Notification of a Draft Decision on a Compliance Check under Regulation (EC) No 1907/2006, the slow-stirring method was applied for the determination of the partition coefficient (Pow) of Lowinox® CPL. Based on the response for the n=1 structure of the test substance, the Pow value at neutral pH and 25°C, was determined to be 8.51 x 107. It corresponds with a log Pow value of 7.93.
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.
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