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EC number: 272-695-0 | CAS number: 68909-18-2
- 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:
- 19 FEB 2010 to 9 NOV 2010
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Justification for type of information:
- Tested according to current guidelines and GLP
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 0.3 - < 3.93
- Temp.:
- 25 °C
- pH:
- > 1.1 - < 2
- Details on results:
- The test substance eluted as seventeen components with retention times corresponding to log Pow values of between <0.3 to 3.93, indicating that the MK92K comprises some components that highly water soluble and others that are fat soluble.
The pH was not adjusted from the natural state of pH 1 - 2 - Conclusions:
- The test substance eluted as seventeen components with retention times corresponding to log Kow values of between <0.24 to 3.93, indicating that the substance comprises some components that highly water soluble and others that are fat soluble.
- Executive summary:
The compound eluted as multiple peaks, and with two exceptions these all exhibited retention times within the range of retention times of the calibration substances. Therefore the results of the estimation may be expected to be realistic, as the results were calculated by interpolation rather than extrapolation. It was possible to establish the calibration line with five different calibration compounds. For the components with retention times shorter than that of the lowest standard (2-butanone) the partition coefficient was considered to be less than that of the lowest standard.
There were only minimal differences between the replicates of retention times for each of the calibration and test substances, and between the two injection sequences. For both runs a peak with a retention time shorter than formamide was observed. The resultant calculated values differed only to a small extent, therefore the results may be considered as acceptable for regulatory purposes.
The test substance eluted as seventeen components with retention times corresponding to log Pow values of between <0.3 to 3.93, indicating that the substance comprises some components that are highly water soluble and others that are fat soluble.
Reference
Reference Substance Data for Partition Coefficient
Compound |
Purity (%) |
Literature value |
Mass injected (µg) |
Formamide |
>99 |
N/A |
31.44 |
2-Butanone |
=>99 |
0.30 |
257.04 |
Acetanilide |
97 |
1.00 |
0.10 |
Benzonitrile1 |
99 |
1.60 |
0.06 |
Methyl benzoate |
99 |
2.10 |
0.16 |
Ethyl benzoate1 |
=>99 |
2.60 |
0.21 |
1,4-Dichlorobenzene |
=>99 |
3.40 |
0.23 |
Biphenyl |
99.5 |
4.00 |
1.53 |
1,2,4-Trichlorobenzene1 |
>99 |
4.20 |
0.78 |
Test substance |
>99 |
N/A |
31.44 |
1These standards are not used in the calibration line for calculating the partition coefficient |
Calibration Data for Partition Coefficient
Calibration substance |
First estimation |
Second estimation |
||
Retention time (min) |
Capacity factor (log K) |
Retention time (min) |
Capacity factor (log K) |
|
Formamide |
2.811 |
N/A |
2.812 |
N/A |
2-Butanone |
4.319 |
-0.270 |
4.308 |
-0.274 |
Acetanilide |
6.064 |
0.064 |
6.037 |
0.059 |
Benzonitrile1 |
7.763 |
0.246 |
7.714 |
0.241 |
Methyl benzoate |
13.489 |
0.580 |
13.384 |
0.575 |
Ethyl benzoate1 |
21.585 |
0.825 |
22.725 |
0.850 |
1,4-Dichlorobenzene |
33.561 |
1.039 |
33.061 |
1.032 |
Biphenyl |
66.115 |
1.353 |
64.924 |
1.344 |
1,2,4-Trichlorobenzene1 |
70.538 |
1.382 |
69.224 |
1.373 |
Statistical data: |
||||
|
First estimation |
Second estimation |
||
Slope |
0.4287 |
0.4300 |
||
Intercept |
-0.3730 |
-0.3758 |
||
Correlation (R2) |
0.9968 |
0.9967 |
||
1These standards are not used in the calibration line for calculating the partition coefficient |
Analytical Data for Partition Coefficient (First Estimation)
Compound |
Retention time (min) |
log K mean |
log Pow |
95% min |
95% max |
MK92K |
3.454 |
-0.640 |
-0.621 |
-0.98 |
-0.33 |
3.455 |
|||||
MK92K |
3.582 |
-0.561 |
-0.441 |
-0.78 |
-0.16 |
3.583 |
|||||
MK92K |
4.595 |
-0.197 |
0.41 |
0.16 |
0.62 |
4.594 |
|||||
MK92K |
5.623 |
0.000 |
0.87 |
0.66 |
1.05 |
5.622 |
|||||
MK92K |
7.486 |
0.221 |
1.39 |
1.21 |
1.54 |
7.483 |
|||||
MK92K |
8.457 |
0.303 |
1.58 |
1.41 |
1.73 |
8.456 |
|||||
MK92K |
8.691 |
0.321 |
1.62 |
1.46 |
1.77 |
8.691 |
|||||
MK92K |
9.358 |
0.367 |
1.73 |
1.57 |
1.87 |
9.358 |
|||||
MK92K |
10.275 |
0.424 |
1.86 |
1.71 |
2.00 |
10.273 |
|||||
MK92K |
11.311 |
0.481 |
1.99 |
1.84 |
2.14 |
11.312 |
|||||
MK92K |
11.935 |
0.511 |
2.06 |
1.92 |
2.21 |
11.939 |
|||||
MK92K |
16.016 |
0.672 |
2.44 |
2.29 |
2.59 |
16.013 |
|||||
MK92K |
25.111 |
0.899 |
2.97 |
2.81 |
3.14 |
25.072 |
|||||
MK92K |
28.505 |
0.961 |
3.11 |
2.95 |
3.30 |
28.507 |
|||||
MK92K |
34.456 |
1.051 |
3.32 |
3.15 |
3.52 |
34.404 |
|||||
MK92K |
60.718 |
1.313 |
3.93 |
3.72 |
4.19 |
60.441 |
|||||
1– Retention time < lowest standard. Log Pow to be reported as < 0.3 |
Analytical Data for Partition Coefficent (Second Estimation)
Compound |
Retention time (min) |
log K mean |
log Pow |
95% min |
95% max |
MK92K |
3.453 |
-0.645 |
-0.631 |
-0.99 |
-0.31 |
3.446 |
|||||
MK92K |
3.580 |
-0.566 |
-0.441 |
-0.79 |
-0.16 |
3.573 |
|||||
MK92K |
4.581 |
-0.204 |
0.40 |
0.15 |
0.62 |
4.561 |
|||||
MK92K |
5.602 |
-0.006 |
0.87 |
0.65 |
1.05 |
5.569 |
|||||
MK92K |
7.439 |
0.213 |
1.38 |
1.20 |
1.54 |
7.377 |
|||||
MK92K |
8.414 |
0.296 |
1.57 |
1.41 |
1.73 |
8.334 |
|||||
MK92K |
8.637 |
0.313 |
1.61 |
1.45 |
1.76 |
8.550 |
|||||
MK92K |
9.303 |
0.360 |
1.72 |
1.56 |
1.87 |
9.204 |
|||||
MK92K |
10.242 |
0.418 |
1.86 |
1.70 |
2.01 |
10.121 |
|||||
MK92K |
11.238 |
0.473 |
1.99 |
1.84 |
2.13 |
11.112 |
|||||
MK92K |
11.846 |
0.503 |
2.06 |
1.91 |
2.20 |
11.680 |
|||||
MK92K |
15.897 |
0.664 |
2.43 |
2.29 |
2.59 |
15.688 |
|||||
MK92K |
24.882 |
0.891 |
2.96 |
2.80 |
3.14 |
24.463 |
|||||
MK92K |
28.251 |
0.952 |
3.11 |
2.94 |
3.30 |
27.763 |
|||||
MK92K |
34.113 |
1.042 |
3.32 |
3.14 |
3.52 |
33.482 |
|||||
MK92K |
56.053 |
1.268 |
3.85 |
3.63 |
4.10 |
53.893 |
|||||
MK92K |
59.857 |
1.302 |
3.93 |
3.71 |
4.19 |
58.566 |
|||||
1– Retention time < lowest standard. Log Pow to be reported as < 0.3 |
Back-Calculated Partition Coefficient Values
Compound |
Retention time (min) |
log K mean |
log Pow |
95% min |
95% max |
First estimation |
|||||
2-Butanone |
4.319 |
-0.270 |
0.24 |
-0.03 |
0.47 |
Acetanilide |
6.064 |
0.064 |
1.02 |
0.82 |
1.19 |
Methyl benzoate |
13.489 |
0.580 |
2.22 |
2.08 |
2.37 |
Biphenyl |
66.115 |
1.353 |
4.03 |
3.80 |
4.29 |
Second estimation |
|||||
2-Butanone |
4.308 |
-0.274 |
0.24 |
-0.04 |
0.47 |
Methyl benzoate |
13.384 |
0.575 |
2.23 |
2.08 |
2.37 |
1,4-Dichlorobenzene |
33.061 |
1.032 |
3.29 |
3.12 |
3.50 |
Biphenyl |
64.924 |
1.344 |
4.02 |
3.80 |
4.29 |
Description of key information
The test substance eluted as seventeen components with retention times corresponding to log Kow values of between <0.24 to 3.93, indicating that the substance comprises some components that highly water soluble and others that are fat soluble.
A headline figure of Log 3 is used for the CSR (Chesar input)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3
- at the temperature of:
- 25 °C
Additional information
The octanol water partition coefficient was determined according to OECD Guideline 117 (Partition Coefficient [n-octanol/water], HPLC method) and EU Method A.8 (Partition Coefficient).
The dead time T0 was measured using formamide (in solution in mobile phase) as a non-retained solute (void volume marker). Two series of injections were made, each series consisted of duplicate injections of the test substance, eight calibration substances (only five of which were used in the calibration) (including a mixed standard), and triplicate injections of formamide, injected in a random order. The test substance was dissolved in mobile phase and the mean retention time recorded.
Whilst is acknowledged that the test substance is surface active (as determined in this study) the HPLC simlulation was considered the most appropriate option for this test due to the complex multi-component nature of the material making analysis of solutions difficult. For this reason the results of the simulation should be regarded as indicative values rather than absolute figures.
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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