Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
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: 257-446-6 | CAS number: 51818-55-4
- 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:
- The study was initiated on 13 April 2017 and completed on the date the final report was signed by the Study Director.
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Version / remarks:
- Preliminary solubility suggested that shake flask was the appropriate method. This was performed according to OECD Guideline 107.
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Remarks:
- Preliminary solubility suggested that shake flask was the appropriate method. This was performed according to OECD Guideline 107.
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Sponsor batch: E01133-065
Purity: 100 %
Arrival date: 6 March 2017
Re-test date: 31 July 2019
Storage conditions: Refrigerated (2 to 8°C) under nitrogen. The test substance was supplied in a translucent HDPE container and has been stored in this container. The test substance was stored in a fridge, in the dark when not in use. - Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.03
- Temp.:
- 25 °C
- pH:
- 4
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.98
- Temp.:
- 25 °C
- pH:
- 7
- Details on results:
- Two tests were performed at pH 4, on the first test the acceptance criteria (log Pow results within 0.3) were not met, with three results being inexplicably low and a repeat test was required. The results from the first test at pH 4 have not been reported.
The Log Pow for pH 4 was 3.03 and 1.98 for pH 7. The criteria for the Log Pow results all to be within 0.3 log units for both pH 4 and pH 7 were met.
The full results are shown in the tables below. - Conclusions:
- Partition coefficient (25°C) OECD 107 (1995)
Buffered at pH 4, Log Pow: 3.03
Buffered at pH 7, Log Pow: 1.98 - Executive summary:
The partition coefficient has been determined in accordance with OECD 107 (1995). The Log Pow (25°C) for pH 4 was 3.03 and 1.98 for pH 7.
- Endpoint:
- partition coefficient
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- supporting study
- Justification for type of information:
- For details and justification of read-across please refer to the report attached in section 13 of IUCLID.
- Reason / purpose for cross-reference:
- read-across source
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.1
- Temp.:
- 25 °C
- pH:
- 6.7
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.3
- Temp.:
- 25 °C
- pH:
- 2.5
- Conclusions:
- The n-octanol/water partition coefficient values for neodecanoic acid, determined by a reverse-phase HPLC method at pH 2.5 and 6.7 respectively, are 20000 (log Pow 4.3) and 130 (log Pow 2.1).
- Executive summary:
In a study, according to OECD 117, the partition coefficient of neodecanoic acid has been characterised. The n-octanol/water partition coefficient values for neodecanoic acid, determined by a reverse-phase HPLC method at pH 2.5 and 6.7 respectively, are 20000 (log Pow 4.3) and 130 (log Pow 2.1). The value at pH 6.7 indicates a low potential for the compound to accumulate from water into organisms.
This information is used in a read-across approach in the assessment of the target substance. For details and justification of read-across please refer to the read-across report attached to IUCLID section 13.
Referenceopen allclose all
Table 1: Partition Coefficient at pH 7 for the test item
Buffered at pH 7 |
||||||||||||
Sample No |
Volume ratio |
Volume (mL) |
Measured conc (μg/mL) |
Aqueous pH |
Mass (μg) |
Recovery (%) |
Pow |
Log Pow |
||||
Octanol |
Aqueous |
Organic |
Aqueous |
Organic |
Aqueous |
Total |
||||||
pH 7, 1 |
1 |
7.5 |
7.5 |
5039.578 |
62.272 |
7.18 |
37796.8 |
467.0 |
38263.9 |
103.46 |
80.929 |
1.908 |
pH 7, 2 |
1 |
7.5 |
7.5 |
4908.086 |
48.605 |
7.23 |
36810.6 |
364.5 |
37175.2 |
100.52 |
100.980 |
2.004 |
pH 7, 3 |
2 |
10 |
5 |
4790.790 |
50.776 |
7.18 |
47907.9 |
253.9 |
48161.8 |
97.67 |
94.352 |
1.975 |
pH 7, 4 |
2 |
10 |
5 |
4616.758 |
60.249 |
7.26 |
46167.6 |
301.2 |
46468.8 |
94.23 |
76.627 |
1.884 |
pH 7, 5 |
0.5 |
5 |
10.00 |
4870.788 |
46.910 |
7.14 |
24353.9 |
469.1 |
24823.0 |
100.68 |
103.832 |
2.016 |
pH 7, 6 |
0.5 |
5 |
10.00 |
4999.475 |
42.359 |
7.21 |
24997.4 |
423.6 |
25421.0 |
103.10 |
118.026 |
2.072 |
|
||||||||||||
|
Mean |
95.791 |
1.977 |
|||||||||
SD |
15.3373 |
0.07020 |
||||||||||
RSD |
16.01 |
3.55 |
Due to the results for the test at pH 4 not agreeing within ± 0.3 log units and the fact that the peak areas for aqueous samples for pH 4, 1, pH 4,5 and pH 4,6 were below the peak area of the lowest standard the results for the first test at pH 4 have not been reported. The test at pH 4 was repeated.
Table 2: Repeat Partition Coefficient at pH 4 for the test item
Buffered at pH 4 |
||||||||||||
Sample No |
Volume ratio |
Volume (mL) |
Measured conc (μg/mL) |
Aqueous pH |
Mass (μg) |
Recovery (%) |
Pow |
Log Pow |
||||
Octanol |
Aqueous |
Organic |
Aqueous |
Organic |
Aqueous |
Total |
||||||
pH 4, 1 |
1 |
7.5 |
7.5 |
4045.825 |
5.292 |
4.01 |
30343.7 |
39.7 |
30383.4 |
98.90 |
764.517 |
2.883 |
pH 4, 2 |
1 |
7.5 |
7.5 |
4215.243 |
4.498 |
4.03 |
31614.3 |
33.7 |
31648.1 |
103.01 |
937.173 |
2.972 |
pH 4, 3 |
2 |
10 |
5 |
4107.229 |
2.798 |
4.02 |
41072.3 |
14.0 |
41086.3 |
100.30 |
1467.722 |
3.167 |
pH 4, 4 |
2 |
10 |
5 |
4199.697 |
3.742 |
4.05 |
41997.0 |
18.7 |
42015.7 |
102.57 |
1122.361 |
3.050 |
pH 4, 5 |
0.5 |
5 |
10.00 |
4085.769 |
4.311 |
4.06 |
20428.8 |
43.1 |
20472.0 |
99.95 |
947.671 |
2.977 |
pH 4, 6 |
0.5 |
5 |
10.00 |
4220.084 |
3.296 |
4.01 |
21100.4 |
33.0 |
21133.4 |
103.18 |
1280.416 |
3.107 |
|
||||||||||||
|
Mean |
1086.643 |
3.026 |
|||||||||
SD |
256.696 |
0.103 |
||||||||||
RSD |
23.623 |
3.392 |
Description of key information
The partition coefficient has been determined in accordance with OECD 107 (1995). The log Pow (25°C) at pH 4 was 3.03 and 1.98 at pH 7.
As a supporting approach, read-across to neodecanoic acid (EC No. 248-093-9; CAS No. 26896-20-8) has been established. Since the determined values at pH 2.5 and 6.7 are 4.3 and 2.1, respectively, and are therefore in the same range as that of neodecanoic acid, iron salt, the read-across approach to the structural analogue can therefore be considered as justified.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 1.98
- at the temperature of:
- 25 °C
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.
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.