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EC number: 261-332-1 | CAS number: 58567-11-6
- 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
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- The (Q)SAR is an accepted calculation method, therefore generally being considered as reliable study with restrictions. As this approach is taken from (1) ECHA's Guidance on information requirements and chemical safety assessment - Chapter R.7a: Endpoint specific guidance, and from (2) "European Chemical Bureau Technical Guidance Document on Risk Assessment Part III", the computation method is considered a valid.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Guideline:
- other: REACH guidance on QSARs R.6, May/July 2008
- Principles of method if other than guideline:
- The adsorption coefficient of the substance was estimated using different QSPR estimation methods.
- GLP compliance:
- no
- Type of method:
- other: QSPR estimation
- Media:
- other: QSPR estimation
- Test temperature:
- Computation referring to a temperature of 20 °C.
- Computational methods:
- - Adsorption coefficient per organic carbon (Koc):
The adsorption coefficient of the substance (ethoxymethoxy)cyclododecane was estimated with the KOCWIN modelling program (version 2) by using the first-order Molecular Connectivity Index (MCI) and by using the octanol-water partition coefficient (log Kow). Additionally, different equations based on a correlation of the Koc and Kow values were applied (Gerstl 1990, Sabljic and Güsten 1995). The Koc based on MCI was considerably lower than those predicted with the other methods and this value therefore was not considered further. - Type:
- Koc
- Value:
- 14 622
- Temp.:
- 20 °C
- Remarks on result:
- other: Geometric mean of Koc values determined with three approaches
- Type:
- log Koc
- Value:
- 4.165
- Temp.:
- 20 °C
- Remarks on result:
- other: Geometric mean of Koc values determined with three approaches
- Type:
- log Koc
- Value:
- 3.73
- Temp.:
- 20 °C
- Remarks on result:
- other: PCKOCWIN log KOW
- Type:
- log Koc
- Value:
- 4.33
- Temp.:
- 20 °C
- Remarks on result:
- other: Gerstl method
- Type:
- log Koc
- Value:
- 4.474
- Temp.:
- 20 °C
- Remarks on result:
- other: Sabljic and Güsten (mainly hydrophobic substances)
- Validity criteria fulfilled:
- yes
- Conclusions:
- The QSPR-estimated adsorption coefficient of the substance (ethoxymethoxy)cyclododecane is Koc = 14622 L/kg (log Koc = 4.165). It is proposed to use this value further in the chemical safety assessment. Substance (ethoxymethoxy)cyclododecane is to be classified as being "immobile" in soil (acc. to McCall et al. 1981).
- Executive summary:
The purpose of this study was to determine the Koc of test item (ethoxymethoxy)cyclododecane by the use of non experimental methods. As no single computational model could be identified which would fit completely to this task, the Koc of (ethoxymethoxy)cyclododecane eventually was being calculated from the geometric mean of the results generated by three individual QSPR approaches.
The adsorption coefficient of the substance was estimated with the KOCWIN program using the Molecular Connectivity Index and the octanol-water partition coefficient of the substance. Further, two equations were used for the computation of the adsorption coefficient that were derived from the regression of experimental log Koc and log Kow values (Gerstl 1990, Sabljic and Günsten 1995). The approaches gave a coherent set of three data points for the log Koc value. The geometric mean log Koc value calculated from these three data points was 4.165. It is proposed to use this value further in the chemical safety assessment.
According to the testing strategy as shown in ECHA "Guidance on information requirements and chemical safety assessment - Chapter R.7a: Endpoint specific guidance", if the QSPR result is considered as reliable, but tonnage supply is > 100 tpa, then the QSPR-derived value shall be used for CSA. This QSPR is considered reliable as it is supported from several, different QSPR models, which mostly are based on real phys.-chem. properties of the test item (i.e. robustness of the approach can be assumed).
Finally, based on the classification of soil mobility potential as given in McCall et al.1981, with a Koc within the range > 5000 substance (ethoxymethoxy)cyclododecane is to be classified as being "immobile" in soil (McCall P.J., Laskowski D.A., Swann R.L., and Dishburger H.J., (1981), “Measurement of sorption coefficients of organic chemicals and their use, in environmental fate analysis”, in Test Protocols for Environmental Fate and Movement of Toxicants. Proceedings of AOAC Symposium, AOAC, Washington DC).
- Endpoint:
- adsorption / desorption
- Data waiving:
- other justification
- Justification for data waiving:
- other:
- Justification for type of information:
- It is being proposed to waive further studies on adsorption/desorption, as is basically would be requested by REACH Annex IX. According to ECHA guidance documents a strong justification needs to be provided for avoiding experimental confirmation of the computed Koc data, as basically being requested by REACH Annex IX. The justification arguments for supporting the robustness of this QSPR-derived Koc result reads as follows: 1. For final computation four individual Koc values were being used which were all based on the log Kow of (ethoxymethoxy)cyclododecane; the high log Kow of (ethoxymethoxy)cyclododecane of 5.4 is considered to have significant impact on Koc computation. 2. While one of these QSPR methods is a statistical method (KOCWIN), the Koc computations of other three methods all are based on real physical properties 3. The three individual Koc data points represent a coherent data set without outliers 4. The log Koc of (ethoxymethoxy)cyclododecane resulting from the geometric mean of these three values therefore is being supported by four different QSPR models Furthermore, concerning data interpretation of the resulting Koc of (ethoxymethoxy)cyclododecane, all available data uniformly are pointing in one direction and clearly indicate that the substance has to be considered as immobile in sediments and soil. For these reasons additional adsorption/desorption testing cannot be expected to reveal new results with any added value concerning the risk assessment of this substance, thus additional Annex IX studies on adsorption/desorption shall be waived.
Referenceopen allclose all
SMILES : O(COC(CCCCCCCCCC1)C1)CC
CHEM : Cyclododecane, (ethoxymethoxy)-
MOL FOR: C15 H30 O2
MOL WT : 242.41
--------------------------- KOCWIN v2.00 Results ---------------------------
KOC Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 8.432
Non-Corrected Log KOC (0.5213 MCI + 0.60) .......... : 4.9953
Fragment Correction(s):
2 Ether, aliphatic (-C-O-C-) .......... : -1.7432
Corrected Log KOC .................................. : 3.2521
Estimated KOC: 1787 L/kg <===========
KOC Estimate from Log KOW:
-------------------------
Log KOW (User entered ) ......................... : 5.40
Non-Corrected Log KOC (0.55313 log KOW + 0.9251) .... : 3.9120
Fragment Correction(s):
2 Ether, aliphatic (-C-O-C-) .......... : -0.1812
Corrected Log KOC .................................. : 3.7308
Estimated KOC: 5380 L/kg <===========
Equation from Gerstl (1990): log KOC = 0.679 · og KOW + 0.663 (n = 419, r2 = 0.831)
Computation for neononyl acetate: log KOC = 0.679 · 5.4 + 0.663
The result for neononyl acetate is: log KOC = 4.33
Equation from Sabljic and Günsten (1995), mainly hydrophobic substances: log KOC = 0.81 · log KOW + 0.10 (n = 81, r2 = 0.89)
Computation for neononyl acetate: log KOC = 0.81 · 5.4 + 0.10
The result for neononyl acetate is: log KOC = 4.474
Description of key information
The log Koc value was predicted with the program KOCWIN and with three QSPR methods. The log Koc = 4.165 indicates that the substance is immobile in soil and sediment according to the classification scheme of McCall et al. (1981).
Key value for chemical safety assessment
- Koc at 20 °C:
- 14 622
Additional information
Discussion of results
As no single computational model could be identified which would fit completely to this task, the Koc of (ethoxymethoxy)cyclododecane eventually was being calculated from the geometric mean of the data generated by five individual QSPR approaches.The five different ways of QSPR computations mostly were based on the experimentally derived log Kow of the test item of 5.4.
Method |
Log KOC |
PCKOCWIN log KOW |
3.73 |
Gerstl method |
4.33 |
Sabljic and Güsten (mainly hydrophobic) |
4.474 |
Geometric mean |
4.165 |
The resulting geometric mean of log Koc = 4.165 (Koc = 14622 L/kg) is considered as valid as it is being supported by several different QSPR approaches. It is proposed to use the predicted value for the adsorption coefficient of log Koc = 4.165 in the chemical safety assessment. The substance is considered to be immobile in sediments and soil (McCall et al. 1981).
Waiving of further adsorption/desorption studies
As additional adsorption/desorption testing cannot be expected to reveal new results with any added value concerning the risk assessment of this substance, additional Annex IX studies on adsorption/desorption shall be waived (for more details see "waiver_further studies on adsorption/desorption").
[LogKoc: 4.165]
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