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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 285-107-2 | CAS number: 85029-82-9
- 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:
- Experimental starting date: 26 October 2016 Experimental completion date: 04 January 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- 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 - Shake Flask Method)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Other quality assurance:
- other: QA
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Identification: Test item
Appearance/Physical state: clear amber viscous liquid
Purity: 100% product
Retest date: 24 June 2018
Storage conditions: room temperature, in the dark - Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 10
- Remarks on result:
- other: log10 Pow >10.0
- Conclusions:
- The partition coefficient of the test item has been determined to be in the range 2.05 x 106 to >1.0 x 1010, log10 Pow 6.31 to >10.0. For 89.4% of the test item, based on area percentage normalisation, the partition coefficient was greater than 1.0 x 1010, log10 Pow >10.0.
- Executive summary:
Partition Coefficient (n-octanol/water).Inthe range 2.05 x 10E6 to >1.0 x 10E10, log10 Pow 6.31 to >10.0, using the HPLC method, designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004. For 89.4% of the test item, based on area percentage normalisation, the partition coefficient was greater than 1.0 x 10E10, log10 Pow>10.0.
Reference
PreliminaryEstimate
The estimated log10Powwas calculated for the representative structureto be: >15
DefinitiveTest
Typical chromatography is presented in the attached Appendix 1.
Calibration
The retention times of the dead time and the retention times, capacity factors (k') and log10Powvalues for the reference standards are shown in the following tables:
Standard |
Retention Time (mins) |
CapacityFactor (k') |
Log10k' |
Log10Pow |
||
Injection 1 |
Injection 2 |
Mean |
||||
Thiourea (dead time) |
0.963 |
0.961 |
0.962 |
- |
- |
- |
Benzyl alcohol |
1.133 |
1.133 |
1.133 |
0.178 |
-0.750 |
1.1 |
Naphthalene |
1.786 |
1.788 |
1.787 |
0.858 |
-6.68 x 10-2 |
3.6 |
Triphenylamine |
3.918 |
3.920 |
3.919 |
3.07 |
0.488 |
5.7 |
1-Phenylnonane |
11.075 |
11.072 |
11.074 |
10.5 |
1.02 |
7.1 |
1-Phenylundecane |
20.507 |
20.495 |
20.501 |
20.3 |
1.31 |
8.1 |
1-Phenyldodecane |
28.234 |
28.214 |
28.224 |
28.3 |
1.45 |
8.7 |
1-Phenyltridecane |
39.102 |
39.076 |
39.089 |
39.6 |
1.60 |
9.4 |
1-Phenyltetradecane |
54.449 |
54.432 |
54.441 |
55.6 |
1.75 |
10.0 |
The calibration curve from which the sample results were taken from is shown in the attached Figure 4.
Partition coefficient of sample
The retention times, capacity factor and log10Powvalue determined for the sample are shown in the following table:
Peak |
Injection |
RetentionTime (mins) |
Capacity Factor (k') |
Log10k' |
Log10Pow |
MeanLog10Pow |
Mean Area % |
1 |
1 |
1.077 |
0.119 |
-0.923 |
<1.1 |
<1.1 |
3.7 |
2 |
1.080 |
0.123 |
-0.910 |
<1.1 |
|||
2 |
1 |
6.197 |
5.44 |
0.736 |
6.32 |
6.31 |
1.8 |
2 |
6.160 |
5.40 |
0.733 |
6.31 |
|||
3 |
1 |
7.270 |
6.56 |
0.817 |
6.60 |
6.60 |
2.8 |
2 |
7.297 |
6.59 |
0.819 |
6.61 |
|||
4 |
1 |
8.550 |
7.89 |
0.897 |
6.88 |
6.88 |
1.5 |
2 |
8.557 |
7.90 |
0.897 |
6.88 |
|||
5 |
1 |
10.260 |
9.67 |
0.985 |
7.19 |
7.19 |
0.9 |
2 |
10.277 |
9.68 |
0.986 |
7.19 |
|||
6 |
1 |
≥78.553 |
>55.6 |
>1.75 |
>10.0 |
>10.0 |
89.4 |
2 |
≥78.543 |
>55.6 |
>1.75 |
>10.0 |
Overall log 10 Pow: In the range 6.31 to>10.0
Overall Partition coefficient: In the range 2.05 x 10 6 to >1.0 x 1010
Discussion
The result from the preliminary test and as the test item was a complex mixture indicated that the HPLC method was suitable for determination of partition coefficient for this test item.
It was considered that the HPLC method would be the most suitable for determination of partition coefficient. The test was modified from that stated in the guidelines to allow assessment of the partition coefficient up to a value of log 10 Pow10.0 by the use of additional reference standards. Additionally, the mobile phase contained only 20% water, instead of the guideline recommended minimum of 25%, to reduce the retention time of the highly retained additional reference standards.
The mobile phase pH was unadjusted; although the components of the test item potentially had two ionisable groups, a cation and anion, these effectively cancel each other out giving an overall neutral within the environmentally relevant pH range. Therefore, the test item was considered to have been tested in a non-ionizedform.
Peak 1 was not included in the overall result as it was probably due to a combination of starting products and impurities, and not considered to be components that represented the intended products. Several other peaks could be observed in the baseline of the sample chromatograms but were not included as they were considered not significant overall.
Description of key information
The partition coefficient of the test item has been determined to be in the range 2.05 x 10E6 to >1.0 x 10E10, log10 Pow 6.31 to >10.0. For 89.4% of the test item, based on area percentage normalisation, the partition coefficient was greater than 1.0 x 10E10, log10 Pow >10.0.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 10
- at the temperature of:
- 40 °C
Additional information
Partition Coefficient (n-octanol/water).Inthe range 2.05 x 10E6 to >1.0 x 10E10, log10 Pow 6.31 to > 10.0, using the HPLC method, designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004. For 89.4% of the test item, based on area percentage normalisation, the partition coefficient was greater than1.0 x 10E10, log10 Pow > 10.0.
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.