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EC number: 261-332-1 | CAS number: 58567-11-6
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
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
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
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).
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).
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.
PCKOCWIN log KOW
Sabljic and Güsten (mainly hydrophobic)
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").
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