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EC number: 939-518-5 | CAS number: 68439-49-6
- 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:
- weight of evidence
- Study period:
- 20-27 Apr 2020
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)
- GLP compliance:
- no
- Type of method:
- slow-stirring method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- > 6.17
- Temp.:
- 25 °C
- pH:
- >= 5.25 - <= 5.32
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- QSAR; KOWWIN calculation with a representative constituent of the substance
- Principles of method if other than guideline:
- Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 6.73
- Remarks on result:
- other: QSAR result, no information on temperature and pH
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- QSAR; KOWWIN calculation with a representative constituent of the substance
- Principles of method if other than guideline:
- Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 5.91
- Remarks on result:
- other: QSAR result, no information on temperature and pH
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- QSAR; KOWWIN calculation with a representative constituent of the substance
- Principles of method if other than guideline:
- Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 7.72
- Remarks on result:
- other: QSAR result, no information on temperature and pH
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- QSAR; KOWWIN calculation with a representative constituent of the substance
- Principles of method if other than guideline:
- Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 6.89
- Remarks on result:
- other: QSAR result, no information on temperature and pH
- Endpoint:
- partition coefficient
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- weight of evidence
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- secondary literature
- Principles of method if other than guideline:
- calculation according to the method of Leo and Hansch (1979) and Roberts (1991) as cited in HERA report
- GLP compliance:
- not specified
- Type of method:
- other: calculated
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 7.19
- Remarks on result:
- other: C16EO3
- Type:
- log Pow
- Partition coefficient:
- 7.35
- Remarks on result:
- other: C16EO0
- Type:
- log Pow
- Partition coefficient:
- 8.43
- Remarks on result:
- other: C18EO0
- Type:
- log Pow
- Partition coefficient:
- 8.27
- Remarks on result:
- other: C18EO3
- Endpoint:
- partition coefficient
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- weight of evidence
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- secondary literature
- Principles of method if other than guideline:
- Published data, no information is given on test method.
- GLP compliance:
- not specified
- Type of method:
- other: not specified
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 6.65
- Remarks on result:
- other: alcohol, C16
- Type:
- log Pow
- Partition coefficient:
- 7.19
- Remarks on result:
- other: alcohol, C18
- Endpoint:
- partition coefficient
- Type of information:
- mixture rules calculation
- Adequacy of study:
- weight of evidence
- Study period:
- 2012
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Calculation from experimentally derived Koc data using an equation form the 2003 EU Technical Guidance Document on Risk Assessment Part III, Chapter 4, Section 4.3
- Qualifier:
- according to guideline
- Guideline:
- other: 2003 EU Technical Guidance Document on Risk Assessment Part III, Chapter 4, Section 4.3, p. 26
- Deviations:
- no
- Principles of method if other than guideline:
- Log Kow was calculated using an equation derived from experimentally determined Koc values for analogue structures using the 2003 TGD equation for predominantly hydrophobic substances.
- GLP compliance:
- no
- Type of method:
- other: calculation from log Koc values
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 6.52
- Remarks on result:
- other: weight-averaged value
- Details on results:
- Weight-averaged log Koc of the whole substance based on normalized composition: 5.38.
This value was used in the rearranged TDG equation mentioned above resulting in a log Pow value of 6.52. - Endpoint:
- partition coefficient
- Type of information:
- mixture rules calculation
- Adequacy of study:
- weight of evidence
- Study period:
- 2012
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- QSAR; KOWWIN calculation, weight average
- Principles of method if other than guideline:
- The calculations were performed for the linear free alcohols and ethoxylated alcohols (AE) with ethoxylation degree of 1 and 3, respectively, using EPISuite v4.10, KOWWIN v1.68.
In order to derive a single value for risk assessment, the various calculated Log Pow values were weight-averaged using normalized values for composition (free alcohols, C16 AE and C18 AE). - GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 6.87
- Remarks on result:
- other: weight-averaged value
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Study period:
- 10 Nov 2011
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study with acceptable restrictions
- Remarks:
- method not fully appropriate
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- GLP compliance:
- no
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- > 8
- Temp.:
- 22 °C
- pH:
- >= 6 - <= 7
Referenceopen allclose all
The concentration of the test item in the aqueous and 1 -octanol phase was determined after 66, 68, 70 and 72 hours, ensuring that an equilibrium concentration was established in both phases. At each test time, three different test solutions were analysed. The results are given in the table:
Time (h) |
Octanol phases, test mixture (mg/g) |
Aqueous phases, test mixture (mg/g) |
||||
1 |
2 |
3 |
1 |
2 |
3 |
|
66 |
29.73 |
29.95 |
29.90 |
< 0.00002013 |
< 0.00002013 |
< 0.00002013 |
68 |
29.86 |
29.88 |
30.01 |
< 0.00002013 |
< 0.00002013 |
< 0.00002013 |
70 |
30.25 |
29.82 |
30.62 |
< 0.00002013 |
< 0.00002013 |
< 0.00002013 |
72 |
30.47 |
30.21 |
30.44 |
< 0.00002013 |
< 0.00002013 |
< 0.00002013 |
For each time interval the Pow and log Pow values are calculated for each test mixture. The results are summarized in the table:
Time (h) |
Calculated Pow values, test mixture |
Calculated log Pow values, test mixture |
||||
1 |
2 |
3 |
1 |
2 |
3 |
|
66 |
> 1.477E+06 |
> 1.488E+06 |
> 1.485E+06 |
> 6.169 |
> 6.173 |
> 6.172 |
68 |
> 1.483E+06 |
> 1.484E+06 |
> 1.491E+06 |
> 6.171 |
> 6.171 |
> 6.173 |
70 |
> 1.503E+06 |
> 1.481E+06 |
> 1.521E+06 |
> 6.177 |
> 6.171 |
> 6.182 |
72 |
> 1.514E+06 |
> 1.501E+06 |
> 1.512E+06 |
> 6.180 |
> 6.176 |
> 6.180 |
pH values of aqueous phases were 5.32, 5.26 and 5.25, for mixtures 1, 2 and 3, respectively.
QSAR result; pH and temperature are not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".
QSAR result; pH and temperature are not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".
QSAR result; pH and temperature are not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".
QSAR result; pH and temperature are not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".
QSAR result; pH and temperature are not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".
Individual calculated values for log Pow (taken from the EPIsuite v 4.10 report, 2012)
structure |
SMILES notation used in calculation |
EPI log Pow calc. |
Alcohol, C16 |
CCCCCCCCCCCCCCCCO |
6.73 |
Alcohol, C18 |
CCCCCCCCCCCCCCCCCCO |
7.72 |
Alcohol ethoxylate, C16, 1 EO |
OCCOCCCCCCCCCCCCCCCC |
6.46 |
Alcohol ethoxylate, C18, 1 EO |
OCCOCCCCCCCCCCCCCCCCCC |
7.44 |
Alcohol ethoxylate, C16, 3 EO |
OCCOCCOCCOCCCCCCCCCCCCCCCC |
5.91 |
Alcohol ethoxylate, C18, 3 EO |
OCCOCCOCCOCCCCCCCCCCCCCCCCCC |
6.89 |
Mean calculated values for log Pow for each ‘sub’-group
|
Mean log Pow calc. |
Free alcohols (avg of C16 and C18) |
7.23 |
C16-EO (avg of 1EO and 3EO) |
6.19 |
C18-EO (avg of 1EO and 3EO) |
7.17 |
Result:
Weight-averaged log Pow of the whole substance based on normalized composition: 6.87
Components |
1 |
2 |
3 |
4 |
||||
Peak area / % |
19.96 |
19.94 |
26.40 |
25.82 |
21.88 |
21.98 |
31.76 |
32.27 |
Retention time / min |
11.314 |
11.327 |
12.597 |
12.614 |
19.404 |
19.436 |
21.728 |
21.754 |
Capacity factor k |
6.443 |
6.452 |
7.288 |
7.299 |
11.766 |
11.787 |
13.295 |
13.312 |
Log k |
0.81 |
0.81 |
0.86 |
0.86 |
1.07 |
1.07 |
1.12 |
1.12 |
Log pow |
8.2 |
8.2 |
8.4 |
8.5 |
9.4 |
9.4 |
9.6 |
9.6 |
Average log pow |
First run: 9.0 Second run: 9.0 |
log pow (component) = 8.2
log pow (component) = 8.5
log pow (component) = 9.4
log pow (component) = 9.6
Description of key information
log Pow – experimental value (slow stirring method, OECD 123): > 6.17
log Pow - experimental value (HPLC method, OECD 117): > 8.0
log Pow - calculated from weight-averaged log Koc value: 6.52
log Pow - calculated using KOWWIN v1.68 (weight-averaged value): 6.87
log Pow - calculated using KOWWIN v1.68 (individual constituents): 5.91
– 7.72
log Pow - calculated using fragment calculation methods (Leo and Hansch,
Roberts): 7.19 – 8.43 (avg of the individual values = 7.81)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 7.07
- at the temperature of:
- 25 °C
Additional information
The log Pow of the substance was determined experimentally using the slow stirring method according to OECD Guideline 123. Based on the results, the partition coefficient is deduced to be > 6.17. In another experiment (OECD 117, HPLC method) the log Pow > 8.0 was obtained. These results are of limited value for the derivation of the key value for chemical safety assessment, and the weight of evidence approach is applied.
The key value for chemical safety assessment is derived in accordance with experiment on the basis of various calculated log Pow values (average of values: 6.52, 6.87 and 7.81) for the substance.
The following types of calculations were applied:
1. a combination of calculations according to Leo and Hansch (1979) and Roberts (1991) as cited in the HERA report on AE (2009); the average of the overall range (log Pow 6.03 – 8.43) based on the individual values, i.e. log Pow = 7.32 , was used as input value for derivation of the key value
2. based on weight-averaged log Koc values using the TGD equation for predominantly hydrophobic substances: log Koc = 0.81 log Pow + 0.10 thus log Pow = (log Koc – 0.10)/0.81 (2003 EU Technical Guidance Document on Risk Assessment Part III, Chapter 4, Section 4.3, pp 24 – 27)
3. based on EPIsuite v 4.10, KOWWIN v 1.68 log Pow values for (possible) individual constituents of the substance; a weighting based on normalized composition was applied to derive a log Pow value for the whole substance. Only the weight-averaged value was used as input value for derivation of the key value for chemical safety assessment.
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.
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