Registration Dossier
Registration Dossier
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 700-673-7 | CAS number: 132638-45-0
- 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:
- 11-08-2011 to 01-12-2011
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Guideline study performed under GLP. The test item Log Kow was extrapolated from the calibration range. The information is acceptable as a measured value with provided supporting information as part of a weight of evidence approach.
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Deviations:
- yes
- Remarks:
- The test item Log Kow was extrapolated from the calibration range. The information is acceptable as a measured value as part of a weight of evidence approach with provided supporting information.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- yes
- Remarks:
- See above.
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- inspected: May 2009; signature: September 2009
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- photometric method
- Type:
- log Pow
- Partition coefficient:
- 2.27
- Temp.:
- 30 °C
- pH:
- 7
- Remarks on result:
- other: mean of five replicates (n=5)
- Conclusions:
- The partition coefficient of the test substance was determined to be log Pow = 2.27 at 30 °C and ca. pH 7.0
- Executive summary:
The n-octanol/water partition coefficient was determined using the HPLC method within EU Method A.8 and OECD TG 117 under GLP. The test was performed with a concentration of 0.1 g test item/L injected at 10 μl into 50% methanol : 50% HPLC water. Samples of the test item were analysed via HPLC on a C18 column with RI detection. Calibration was performed using six reference items with known log Kow values (given by the guidelines). The void time of the HPLC system was determined from the injection peak. Five individual log Kow values for the chromatographic resolved test item signal were derived under consideration of the calibration and the analytically resolved chromatographic peak. Finally, a mean value was calculated from these individual log Kow values. The mean log Kow was 2.27 where n=5. The partition coefficient of the test substance was determined to be log Kow = 2.27 at a temperature 30 °C and approximately neutral pH.
Reference
Preliminary estimate:
Approximate Kow : 120
Log10 Kow estimate: 2.08
Definitive test:
Calibration:
The retention times, capacity factors (k) and log10 Kow values for the reference standards are shown in Table 2
Table 2: Calibration
|
RT 1 |
RT 2 |
RT 3 |
RT 4 |
RT 5 |
Mean RT |
STD |
CV (%) |
K |
Log10K |
Log10Kow |
|
(min) |
(min) |
(min) |
(min) |
(min) |
(min) |
|
|
|
|
|
(To) Dead Time |
3.23 |
3.22 |
3.22 |
3.22 |
3.22 |
3.22 |
0.00 |
0.14 |
0 |
- |
- |
2-Butanone |
5.06 |
5.06 |
5.05 |
5.05 |
5.04 |
5.05 |
0.01 |
0.17 |
0.57 |
-0.246 |
0.30 |
4-Acetylpyridine |
5.92 |
5.91 |
5.91 |
5.90 |
5.91 |
5.91 |
0.01 |
0.14 |
0.83 |
-0.079 |
0.50 |
Aniline |
6.41 |
6.41 |
6.41 |
6.39 |
6.39 |
6.40 |
0.01 |
0.17 |
0.99 |
-0.006 |
0.90 |
Benzonitrile |
9.47 |
9.45 |
9.44 |
9.44 |
9.43 |
9.45 |
0.02 |
0.16 |
1.93 |
0.286 |
1.60 |
Nitrobenzene |
13.39 |
13.37 |
13.36 |
13.35 |
13.34 |
13.36 |
0.02 |
0.14 |
3.15 |
0.498 |
1.90 |
Methylbenzoate |
18.99 |
18.96 |
18.94 |
18.93 |
18.92 |
18.95 |
0.03 |
0.15 |
4.88 |
0.688 |
2.10 |
Partition coefficient calculation:
The partition coefficient was calculated using the equation:
Log10 Kow = slope x Log10K + intercept
Log10 Kow = 2.27
Partition coefficient of sample:
The retention times, capacity factors (k) and and log10Kow values determined for the sample are shown in Table 3.
Table 3: Partition coefficient of sample
|
RT 1 |
RT 2 |
RT 3 |
RT 4 |
RT 5 |
Mean RT |
STD |
CV (%) |
K |
Log10K |
Log10Kow |
|
(min) |
(min) |
(min) |
(min) |
(min) |
(min) |
|
|
|
|
|
(To) Dead Time |
3.22 |
3.22 |
3.22 |
3.22 |
3.22 |
3.22 |
0.00 |
0.00 |
0.00 |
- |
- |
test item |
19.47 |
19.46 |
19.46 |
19.45 |
19.45 |
19.46 |
0.01 |
0.04 |
5.043 |
0.703 |
2.27 |
RT = Retention time
Mean RT = Mean retention time
STD = standard deviation
CV = coefficient of variation
Mean log10 Kow: 2.27
Partition coefficient: 1.86 x 102
Description of key information
Weight of evidence: Log Kow limit-value: < 2.44 and measured-log Kow = 2.27 at 25 °C and pH 7, 2017
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.27
- at the temperature of:
- 25 °C
Additional information
Weight of evidence: Log Kow limit-value: < 2.44 and measured-log Kow = 2.27 at 25 °C and pH 7, 2017
The substance is by expert judgement expected to have a Log Kow value < 2.44 based on the following information:
1. measured-log Kow = 2.27 (extrapolated) at 30 °C and ca. pH 7.0, EU Method A.9, 2011
The n-octanol/water partition coefficient was determined using the HPLC method within EU Method A.8 and OECD TG 117 under GLP. The test was performed with a concentration of 0.1 g test item/L injected at 10 μl into 50% methanol : 50% HPLC water. Samples of the test item were analysed via HPLC on a C18 column with RI detection. Calibration was performed using six reference items with known log Kow values (given by the guidelines). The void time of the HPLC system was determined from the injection peak. Five individual log Kow values for the chromatographic resolved test item signal were derived under consideration of the calibration and the analytically resolved chromatographic peak. Finally, a mean value was calculated from these individual log Kow values. The mean log Kow was 2.27 where n=5. The partition coefficient of the test substance was determined to be log Kow = 2.27 at a temperature 30 °C and approximately neutral pH. Applicant assessment indicates: the test item Log Kow was extrapolated from the calibration range. The information is acceptable as a measured value with provided supporting information as part of a weight of evidence approach.
Supporting information:
2. calculated-log Kow = 2.08 at 25 °C and ca. pH 7.0, KOWWIN v1.68, US EPA, 2017
Expert judgement would indicate based on KOWWIN v1.68 model performance: a measured value of log Kow = 2.28 would not be unexpected.
3. Measured water solubility (376 mg/L, anon., OECD TG 105, 2011) would indicate in WSKOW v1.42 model a log Kow = 2.44, is an appropriate limit-value based on the totality of data.
Conclusion: The substance has a log Kow << 4.0
Range: 2.08 > Log Kow < 2.44 and measured Log Kow = 2.27
Under REACH Regulation No. (EC) 1907/2006: Annex XI: section 1.2 - weight of evidence, adequate information is available for environmental hazard and risk assessment and therefore further testing is omitted.
References for further information:
1. Experimental Study: Anon., Log Kow, OECD TG 117, 2011
2. Experimental Study: Anon., Water Solubility, OECD TG 105, 2011
3. QMRF Title: KOWWIN v1.68 : n-Octanol/Water Partition Coefficient (Log Kow) : version 1.01, 01 September 2015
4. QPRF Title: 2 -methoxy-4-methylphenyl methyl carbonate using the model KOWWIN v1.68 for the endpoint: Partition Coefficient (Log Kow): version 1.0, 11 July 2017
5. Related model: WSKOW v1.42, US EPA, 2010
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.
