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EC number: 204-909-5 | CAS number: 128-80-3
- 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:
- comparable to guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Principles of method if other than guideline:
- The octanol water partition coefficient of test chemical was determined by using HPLC method in accordance with OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method) and EU Method A.8 (Partition Coefficient - HPLC Method), respectively.
- 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:
- 8.16
- Temp.:
- 40 °C
- Remarks on result:
- other: other details not available
- Conclusions:
- The octanol water partition coefficient of test chemical was determined to be 8.2 by using HPLC method at 40oC. On the basis of this log Pow value it is concluded that test chemical is considered to be hydrophobic in nature.
- Executive summary:
The partition coefficient (Pow) of test chemical was determined according to the HPLC method at 40 °C in accordance with OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method) and EU Method A.8 (Partition Coefficient - HPLC Method), respectively. According to OECD guideline 117 and considering environmental relevance, buffered water at pH 5 was chosen. The reference Pow-values in the OECD-guideline presumably refer to 25 °C. Even though the column temperature was 40 °C, this temperature is without influence on the result of the determination. The calibration was done referring to Pow- values of reference substances determined at 25 °C. For the determination of the partition coefficient (Kow) four calibration standards with log Kow from 2.8 - 5.7 are established in the EG-test method. As no calibration standard with log Pow > 5.7 is established in the EG-test method, two new reference substances (bis(2-ethylhexyl)phthalate and decachlorobiphenyl ) were used in this test. For both reference substances the log Pow -values were determined by the slow stirring method. The log Pow value determined were 7. 5 for bis(2-ethylhexyl)phthalate and 8. 3 for decachlorobiphenyl. On the basis of calibration graph, log Pow value of test chemical was determined to be 8.2 dimensionless.On the basis of this log Pow value, it is concluded that test chemical is hydrophobic in nature.
Reference
Table 1: Determined values of the calibration substances (single values).
Calibration items |
Retention time [tr] (min) Test 1 |
Retention time [tr] (min) Test 2 |
Retention time [tr] (min) Test 3 |
Standard deviation of the retention time [tr] (min) |
Relative standard deviation % |
Thiourea (dead time (to)) |
1.345 |
1.344 |
1.344 |
0.001 |
0.043 |
2,3-Dichloroaniline |
2.117 |
2.116 |
2.116 |
0.001 |
0.027 |
Biphenyl |
2.733 |
2.731 |
2.731 |
0.001 |
0.042 |
Phenanthrene |
3.261 |
3.260 |
3.259 |
0.001 |
0.031 |
Triphenylamine |
4.179 |
4.178 |
4.176 |
0.002 |
0.037 |
Bis(2-ethylhexyl)phthalate |
11.314 |
11.308 |
11.299 |
0.008 |
0.067 |
Decachlorobiphenyl |
20.601 |
20.584 |
20.607 |
0.012 |
0.058
|
Table 2: Mean value of 3 single values of the calibration substances.
Calibration items |
Retention time [tr] = min |
Capacity factor k’ |
Log k’ |
Log Pow |
Thiourea (dead time (fa)) |
1.344 |
---- |
— |
— |
2,3-Dichloroaniline |
2.116 |
0.574 |
- 0.241 |
2.8 |
Biphenyl |
2.732 |
1.032 |
0.014 |
4.0 |
Phenanthrene |
3.260 |
1.425 |
0.154 |
4.5 |
Triphenylamine |
4.178 |
2.108 |
0.324 |
5.7 |
Bis(2-ethylhexyl)phthalate |
11.307 |
7.411 |
0.870 |
7.5 |
Decachlorobiphenyl |
20.597 |
14.322 |
1.156 |
8.3 |
Table 3: Determined values of the test chemical.
Test item |
Retention time [tr] (min) Test 1 |
Retention time [tr] (min) Test 2 |
Retention time [tr] (min) Test 3 |
Standard deviation of the retention time [tr] (min) |
Relative standard deviation of the retention time [tr] (%) |
Test chemical |
16.487 |
16.473 |
16.459 |
0.0140 |
0.08 |
Table 4: Mean value of 3 single values of the test chemical.
Test item |
Retention time [tr] = min |
Capacity factor k’ |
Log k’ |
Log Pow |
Test chemical |
16.473 |
11.254 |
1.0510 |
8.16 |
Description of key information
Based on the available data from experimental study report,the partition coefficient (Pow) of test chemical was determined according to the HPLC method at 40 °C in accordance with OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method) and EU Method A.8 (Partition Coefficient - HPLC Method), respectively. According to OECD guideline 117 and considering environmental relevance, buffered water at pH 5 was chosen. The reference Pow-values in the OECD-guideline presumably refer to 25 °C. Even though the column temperature was 40 °C, this temperature is without influence on the result of the determination. The calibration was done referring to Pow- values of reference substances determined at 25 °C. For the determination of the partition coefficient (Kow) four calibration standards with log Kow from 2.8 - 5.7 are established in the EG-test method. As no calibration standard with log Pow > 5.7 is established in the EG-test method, two new reference substances (bis(2-ethylhexyl)phthalate and decachlorobiphenyl ) were used in this test. For both reference substances the log Pow -values were determined by the slow stirring method. The log Pow value determined were 7. 5 for bis(2-ethylhexyl)phthalate and 8. 3 for decachlorobiphenyl. On the basis of calibration graph, log Pow value of test chemical was determined to be 8.2 dimensionless. On the basis of this log Pow value, it is concluded that test chemical is hydrophobic in nature.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 8.2
- at the temperature of:
- 40 °C
Additional information
Based on the available data in a key study from experimental study report,the partition coefficient (Pow) of test chemical was determined according to the HPLC method at 40 °C in accordance with OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method) and EU Method A.8 (Partition Coefficient - HPLC Method), respectively. According to OECD guideline 117 and considering environmental relevance, buffered water at pH 5 was chosen. The reference Pow-values in the OECD-guideline presumably refer to 25 °C. Even though the column temperature was 40 °C, this temperature is without influence on the result of the determination. The calibration was done referring to Pow- values of reference substances determined at 25 °C. For the determination of the partition coefficient (Kow) four calibration standards with log Kow from 2.8 - 5.7 are established in the EG-test method. As no calibration standard with log Pow > 5.7 is established in the EG-test method, two new reference substances (bis(2-ethylhexyl)phthalate and decachlorobiphenyl ) were used in this test. For both reference substances the log Pow -values were determined by the slow stirring method. The log Pow value determined were 7. 5 for bis(2-ethylhexyl)phthalate and 8. 3 for decachlorobiphenyl. On the basis of calibration graph, log Pow value of test chemical was determined to be 8.2 dimensionless.
In a supporting study from study report (2018), the partition Coefficient n-octanol/water of test chmeical was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals. A test item solution was prepared by accurately weighing 4 mg of test item and diluted with Acetonitrile up to 10 ml. Thus, the test solution concentration was 400 mg/l. The pH of test substance was 6.2. The reference substances were chosen according to estimated Pow range of the test substance and generalized calibration graph was prepared. The reference substances were 4-Methoxyphenol, Benzophenone, Phenol, Benzene, Methyl benzoate, 1,4-Dichlorobenzene, Chlorobenzene, Bromobenzene, 2,3-Dichloroaniline, 2-Nitrophenol, Nitrobenzene, 2,6 -Dichlorobenzonitrile, Cinnamyl alcohol, 4-Methylbenzyl alcohol, Phenoxyacetic acid, Cinnamic Acid, Dodecanoic acid, Toluene, Ethylbenzene, n-Butylbenzene, Diphenyl ether, Allyl phenyl ether, DDT having Pow value ranging from 1.3 to 6.5. The Log Pow value of test chemical was determined to be 6.407 ± 0.000 at 25°C.
Thus, based on the available information, the logPow value of the test chemical was determined to be ranges from 6.4 to 8.2, respectively. On the basis of this experimental value, test chemical can be considered to be hydrophobic in nature.
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