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EC number: 942-426-8 | CAS number: -
- 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 phase from 2014-09-19 to 2014-09-29
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study
- Remarks:
- The study was conducted according to an internationally recognised method, and under GLP. No deviation was reported. The test substance is considered to be adequately characterised. Therefore full validation applies.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)
- Deviations:
- no
- Principles of method if other than guideline:
- Not applicable
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- inspected on June 3 to 5, 2013 / signed on November 5, 2013
- Type of method:
- slow-stirring method
- Partition coefficient type:
- octanol-water
- Analytical method:
- gas chromatography
- Type:
- log Pow
- Partition coefficient:
- 5.79
- Temp.:
- 25 °C
- pH:
- 5.85
- Remarks on result:
- other: isomer 1, (alpha.R,1R,6S)-
- Type:
- log Pow
- Partition coefficient:
- 5.59
- Temp.:
- 25 °C
- pH:
- 5.85
- Remarks on result:
- other: isomer 2, [1a(S*),6b]- (9Cl)
- Conclusions:
- The test substance has potential to bioaccumulate in the environment, according to CLP classification criteria for aquatic chronic toxicity (log Kow > 4).
- Executive summary:
The partition coefficient of the test substance was measured under GLP according to the OECD 123 guideline, slow stirring method.
The partition coefficient (n-octanol/water) (log Pow) was determined for the individual isomers of the test item at test temperature of 25 ± 1 °C and at a pH value of 5.85 from three independent replicates (test vessels) with 4 sub-replicates (samples).
Quantification was performed using validated GC-MS analytical method.
The partition coefficient was determined as:
log Pow = 5.789 ± 0.007 for isomer 1 Cyclohexanepropanol,2,2,6‑trimethyl‑a‑propyl‑, (alpha.R,1R,6S)‑and
log Pow = 5.589 ± 0.042 for isomer 2 Cyclohexanepropanol,2,2,6‑trimethyl‑a‑propyl‑, [1a(S*),6b]‑ (9Cl)
- Endpoint:
- partition coefficient
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- key study
- Justification for type of information:
- Based on structural similarity (diastereoisomers), no high difference is anticipated between the constituents.
Moreover, in a supporting HPLC study conducted on the source substance (Firmenich 2008), a single peak was observed, showing no significant difference between the isomers.
Therefore the result of the study will be considered for the target substance.
Further information is included in IUCLID Section 13. - Reason / purpose for cross-reference:
- read-across source
- Reason / purpose for cross-reference:
- read-across: supporting information
- Key result
- Type:
- log Pow
- Partition coefficient:
- 5.79
- Temp.:
- 25 °C
- pH:
- 5.85
- Conclusions:
- (from analogue) The substance has potential to bioaccumulate in the environment, according to CLP classification criteria for aquatic chronic toxicity (log Kow > 4).
- Executive summary:
The partition coefficient of the test substance was measured under GLP according to the OECD 123 guideline, slow stirring method.
The partition coefficient (n-octanol/water) (log Pow) was determined for the individual isomers of the test item at test temperature of 25 ± 1 °C and at a pH value of 5.85 from three independent replicates (test vessels) with 4 sub-replicates (samples).
Quantification was performed using validated GC-MS analytical method.
The partition coefficient was determined as:
log Pow = 5.789 ± 0.007 for isomer 1 Cyclohexanepropanol,2,2,6‑trimethyl‑a‑propyl‑, (alpha.R,1R,6S).
A similar logKow is anticipated for the second isomer of the target substance.
Referenceopen allclose all
Method Validation:
The analytical method on test substance was validated with satisfactory results regarding linearity, limit of quantification, accuracy, precision and specificity.
Table 4.7/1: Partition coefficient – results (Isomer1)
Replicate |
Test |
Measured concentration |
Pow |
Log Pow |
||||
number |
duration [h] |
in n-octanol |
in aq. Phase |
|
Single |
Mean |
SD ± |
CV |
1 |
91.34 |
5920 |
0.00852 |
694836 |
5.84 |
5.76 |
0.07 |
1.19 |
96.52 |
5420 |
0.00964 |
562241 |
5.75 |
||||
115.63 |
5280 |
0.00882 |
598639 |
5.78 |
||||
120.64 |
4700 |
0.00990 |
474747 |
5.68 |
||||
2 |
91.34 |
6300 |
0.00816 |
772059 |
5.89 |
5.80 |
0.06 |
1.00 |
96.52 |
5100 |
0.00892 |
571749 |
5.76 |
||||
115.63 |
5640 |
0.00918 |
614379 |
5.79 |
||||
120.64 |
5140 |
0.00860 |
597674 |
5.78 |
||||
3 |
91.34 |
6560 |
0.00848 |
773585 |
5.89 |
5.80 |
0.06 |
1.09 |
96.52 |
4900 |
0.00802 |
610973 |
5.79 |
||||
115.63 |
5340 |
0.00926 |
576674 |
5.76 |
||||
120.64 |
5160 |
0.00916 |
563319 |
5.75 |
||||
|
|
|
|
log POW,Av |
5.789 |
|
|
|
|
|
|
|
slog POW,Av |
0.007 |
|
|
Table 4.7/2: Partition coefficient – results (Isomer2)
Replicate |
Test |
Measured concentration |
Pow |
Log Pow |
||||
number |
duration [h] |
in n-octanol |
in aq. Phase |
|
Single |
Mean |
SD ± |
CV |
1 |
91.34 |
12078 |
0.0318 |
380290 |
5.58 |
5.56 |
0.02 |
0.35 |
96.52 |
10700 |
0.0308 |
347854 |
5.54 |
||||
115.63 |
11612 |
0.0326 |
356634 |
5.55 |
||||
120.64 |
11556 |
0.0304 |
379882 |
5.58 |
||||
2 |
91.34 |
12332 |
0.0302 |
408615 |
5.61 |
5.61 |
0.03 |
0.62 |
96.52 |
11876 |
0.0269 |
441487 |
5.64 |
||||
115.63 |
12478 |
0.0296 |
421554 |
5.62 |
||||
120.64 |
11570 |
0.0316 |
365676 |
5.56 |
||||
3 |
91.34 |
12494 |
0.0289 |
432318 |
5.64 |
5.62 |
0.03 |
0.47 |
96.52 |
12416 |
0.0280 |
442796 |
5.65 |
||||
115.63 |
11580 |
0.0300 |
386515 |
5.59 |
||||
120.64 |
11942 |
0.0291 |
410660 |
5.61 |
||||
|
|
|
|
log POW,Av |
5.589 |
|
|
|
|
|
|
|
slog POW,Av |
0.042 |
|
|
Regression analysis demonstrated that the slope of the regression line of the log Pow of the four successive samples was not significantly different from zero.Therefore equilibrium was considered to be achieved.
The recovery rates for stock solution range between 68 and 92 %.
The mass balance for isomer 1 ranges between 69 – 96 %.
The mass balance for isomer 2 ranges between 79 – 92 %.
Description of key information
Isomers expected to range between ca 5.59 and 5.79 (from analogue).
The substance has potential for bioaccumulation; the data is relevant for classification in aquatic chronic toxicity hazard class according to Regulation (EC) No.1272/2008 (CLP) criteria (log Kow>4).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 5.79
- at the temperature of:
- 25 °C
Additional information
No data is available on the substance itself.
However, a fully reliable experimental study, conducted according to a recognized OECD/EC method and under GLP, is available on an analogue (stereoisomers). Based on structural similarity, minor difference is anticipated with the present dossier substance, the read-across is considered justified for a key study, and the higher result is retained as key data (both worst-case and isomer common between source and target substances).
Despite the substance was considered as surface-active (please refer to IUCLID section 4.10), in the tests conditions, no surface-active behaviour is supposed to affect the validity of the study.
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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