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EC number: 939-894-0 | CAS number: -
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Study period:
- November 2013
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- Validated QSAR calculation method, using EPIWIN suite, KOWWIN version 1.68 model. A QPRF is attached. The substance is recognised as part of the rulebase utilised by the EPI Suite model data set, and is in model Applicability Domain. Further details can be found within the appended report below or at http://www.epa.gov/oppt/exposure/pubs/episuite.htm. This system is recognised in ECHA Guidance document CHAPTER R.6 – QSARS AND GROUPING OF CHEMICALS, Pg 47
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The substance is a hydrocarbon UVCB. Standard tests for water solubility are intended for single substances and are not appropriate for this complex substance. It is unlikely that a study result would give anything other than a “greater than” limit value of the highest value available in the test. This endpoint is therefore characterized using quantitative structure property relationships for representative hydrocarbon structures that could be present within this UVCB substance. 70 proposed molecules are assessed, in order to provide a suitable range of likely values associated with the substance. Details on the KOWWIN version 1.68 model programme are detailed below under "methods".
- GLP compliance:
- no
- Type of method:
- other: Calculated range of values using EPIWIN KOWWIN version 1.68 model
- Partition coefficient type:
- other: Calculated range of values using EPIWIN KOWWIN version 1.68 model
- Analytical method:
- other: QSAR estimate using US EPA On-Line EPI Suite™ KOWWIN version 1.68 model
- Type:
- log Pow
- Partition coefficient:
- >= 7.49 - <= 31.33
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- other: Calculated range of values using EPIWIN KOWWIN version 1.68 model
- Details on results:
- Results estimated using the US EPA On-Line EPI Suite™ KOWWIN version 1.68 model the log Kow range is predicted to be 7.49 to 31.33. Tabulated data of all isomers assessed and associated results is provided below for information.
- Conclusions:
- Using the US EPA On-Line EPI Suite™ KOWWIN version 1.68 model, the log Kow range is predicted to be 7.49 to 31.33. This indicates that the substance in theory could have the potential to bioaccumulate. The substance is, however, considered to be not bioavailable to aqueous organisms as demonstrated by both the lack of acute toxicity and any associated adverse effects in the acute toxicity studies on aquatic organisms. Furthermore, the high log Pow is considered to be more a consequence of poor water solubility than a lipophilic tendency and is considered to be not indicative of the tendency to bioaccumulate in lipid tissues of aquatic organisms. This is based in part on an evaluation of literature data which demonstrates a tendency for the Bioconcentration Factor (BCF) to decrease as Log Pow increases above 6. This assumption is further confirmed by the data set available on “white oils” which demonstrates that they are poorly absorbed, and are not bioaccumulative in mammals. REGULATION (EC) No 1272/2008 as amended by COMMISSION REGULATION (EU) No 286/2011 of 10 March 2011 states as follows when deciding the criteria for bioaccumulation potential:Cases when data do not allow classification under the above criteria but there are nevertheless some grounds for concern. This includes, for example, poorly soluble substances for which no acute toxicity is recorded at levels up to the water solubility (note 3), and which are not rapidly degradable and have anexperimentally determined BCF ≥ 500 (or, if absent, a log Kow ≥ 4), indicating a potential to bioaccumulate, will be classified in this category unless other scientific evidence exists showing classification to be unnecessary. Such evidence includes chronic toxicity NOECs > water solubility or > 1 mg/l, or evidence of rapid degradation in the environment.It is considered that sufficient evidence exists for avoidance of classification for bioaccumulative effects. White oils are not absorbed within the body, nor do they demonstrate any toxicity to mammalian or environmental organisms. As such, the “high” calculated Log Kow value associated with these types of substances is not proposed to be indicative of the propensity of the substance to become bioaccumulated. No classification is proposed on this basis.
- Executive summary:
The substance is a hydrocarbon UVCB. Standard tests for partition coefficient are intended for single substances and are not appropriate for this complex substance. It is unlikely that a study result would give anything other than a “greater than” limit value of the highest value available in the test. This endpoint is therefore characterized using quantitative structure property relationships for representative hydrocarbon structures that could be present within this UVCB substance. 70 proposed molecules are assessed, in order to provide a suitable range of likely values associated with the substance.
Using the US EPA On-Line EPI Suite™ KOWWIN version 1.68 model, the log Kow range is predicted to be7.49 to 31.33. This indicates that the substance in theory could have the potential to bioaccumulate. The substance is, however, considered to be not bioavailable to aqueous organisms as demonstrated by both the lack of acute toxicity and any associated adverse effects in the acute toxicity studies on aquatic organisms. Furthermore, the high log Pow is considered to be more a consequence of poor water solubility than a lipophilic tendency and is considered to be not indicative of the tendency to bioaccumulate in lipid tissues of aquatic organisms. This is based in part on an evaluation of literature data which demonstrates a tendency for the Bioconcentration Factor (BCF) to decrease as Log Pow increases above 6. This assumption is further confirmed by the data set available on “white oils” which demonstrates that they are poorly absorbed, and are not bioaccumulative in mammals.
REGULATION (EC) No 1272/2008 as amended by COMMISSION REGULATION (EU) No 286/2011 of 10 March 2011 states as follows when deciding the criteria for bioaccumulation potential:
Cases when data do not allow classification under the above criteria but there are nevertheless some grounds for concern. This includes, for example, poorly soluble substances for which no acute toxicity is recorded at levels up to the water solubility (note 3), and which are not rapidly degradable and have an experimentally determined BCF≥500 (or, if absent, a log Kow≥4), indicating a potential to bioaccumulate, will be classified in this category unless other scientific evidence exists showing classification to be unnecessary. Such evidence includes chronic toxicity NOECs > water solubility or > 1 mg/l, or evidence of rapid degradation in the environment.
It is considered that sufficient evidence exists for avoidance of classification for bioaccumulative effects. White oils are not absorbed within the body, nor do they demonstrate any toxicity to mammalian or environmental organisms. As such, the “high” calculated Log Kow value associated with these types of substances is not proposed to be indicative of the propensity of the substance to become bioaccumulated. No classification is proposed on this basis.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 28 May 2015
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- The study was significantly more difficult than for a “standard” chemical, hence the methodology needed to be adapted for this special case. Although the analytical methods were not fully validated in GLP terms, the study outcome is considered to be probably as reliable as a fully GLP study using the same methodology.
- Qualifier:
- according to guideline
- Guideline:
- other: None specified
- Deviations:
- not specified
- Principles of method if other than guideline:
- The solid phase extraction enrichment method failed because during the elution step interfering components were mobilized from the SPE tubes.The liquid-liquid extraction, evaporation and reconstitution is promising procedure but the sample preparation needs extra care.The sensitivity of the method was increased 10x without any technical difficulties in heptane solvent.
- GLP compliance:
- no
- Remarks:
- Although the analytical methods were not fully validated in GLP terms, the study outcome is considered to be probably as reliable as a fully GLP study using the same methodology.
- Type of method:
- other: solid phase extraction enrichment method and liquid-liquid extraction, evaporation and reconstitution procedure
- Partition coefficient type:
- octanol-water
- Analytical method:
- gas chromatography
- Type:
- log Pow
- Partition coefficient:
- > 5.31
- Remarks on result:
- other: Temp. & pH not reported. Due to the UVCB nature of the substance it is not possible to derive a definitive value.
- Details on results:
- Results of 1-octanol phase analysisThere were no significant concentration changes observed during the partition experiment.Results of aqueous phasesThe quantitative evaluation of the aqueous phase data was not successful, therefore so the analysis was repeated with 10 x higher injection volume (0.5 μL → 5.0 μL).Results of the repeated analytical measurementAs the injection volume was increased to 5.0 μL the calibration range was set to 0.05 – 1.00 mg/mL (these limits correspond to approx. 0.0017 – 0.033 mg/L concentration in the aqueous phase before the enrichment step). The blank and the 0.05 mg/mL calibration solution are compared in Fig. 9 (S/N for the 4.91 min peak is 6.7).-The analytical method was not validated and measured values were very close to the lower limit of calibration and the RSD values were high.-When the water fraction samples were evaporated, there was a significant amount of Octanol present in the residual sample (Octanol is soluble in water at about 0.46 g/L (CRC Handbook of Chemistry and Physics, CRC Press)-The resulting POW values should be considered as good estimation of the partition in the test system.
- Conclusions:
- It is concluded that the actual Log Pow of the test item is > 5.31, however due to the UVCB nature of the substance it is not possible to derive a definitive value.
- Executive summary:
The measured water solubility of the test item is unexpectedly high (0.6 mg/L).
The solid phase extraction enrichment method failed because during the elution step interfering components were mobilized from the SPE tubes.
The liquid-liquid extraction, evaporation and reconstitution is promising procedure but the sample preparation needs extra care.
The sensitivity of the method was increased 10 x without any technical difficulties in heptane solvent.
During the POW experiment some unforeseen technical and analytical difficulties appeared but the best estimation of the partition coefficient was performed. The two initial level experiments resulted 5.34 and 5.28 for log Pow.
The Log Pow measurement was made following the addition of 1 or 2 g test item per Litre of 1-octanol with 1:10 Octanol:water ratio. The water and octanol fractions were analysed for the test item. The recovery of test item from Octanol was approximately 100% (99.7% and 104.7% for 1 g/L and 2 g/L respectively). The recovery of test item in the water phase had some issues: Due to the solubility of octanol in water, there was approximately 10 times as much octanol in the evaporated water sample as there was test item, and the test item amount was close to the LOQ. It was concluded, based on the data that the water concentrations of test item were 0.0046 and 0.0105 mg/L at 1 and 2 g/L (initial octanol concentration) respectively. This a gave a theoretical Log Pow value of 5.31; however, since there was approximately 10 times as much Octanol as test item present in the water fraction, is likely that the presence of the Octanol would have resulted in a higher partition concentration of test item than it would be in pure water. Hence it is concluded that the actual Log Pow of the test item is > 5.31, however due to the UVCB nature of the substance it is not possible to derive a definitive value.
The study was significantly more difficult than for a “standard” chemical, hence the methodology needed to be adapted for this special case. Although the analytical methods were not fully validated in GLP terms, the study outcome is considered to be probably as reliable as a fully GLP study using the same methodology.
Referenceopen allclose all
Tabulated data from evaluation of various potential structures present in NovaSpec 450 Base Oil
Derivation | SMILES Code | Molecular Formula | MW | Log Kow calculated usingKOWWIN version 1.68 | |
1 | M | CC(C)CCCC(C)CCCC(C)CC | C15H32 | 212.41 | 7.49 |
2 | M-C8 | CC(C)C(CCC(C)CCCC(C)CC)C(CC)CCCCC | C23H48 | 324.63 | 11.27 |
3 | M-C10 | CC(C)C(CCC(C)CCCC(C)CC)C(CCCC)CCCCC | C25H52 | 338.65 | 12.25 |
4 | M-C12 | CC(C)C(CCC(C)CCCC(C)CC)C(CCCCC)CCCCCC | C27H56 | 380.73 | 13.23 |
5 | M-C14 | CC(C)C(CCC(C)CCCC(C)CC)C(CCCCCCCC)CCCCC | C29H60 | 408.79 | 14.22 |
6 | M-C16 | CC(C)C(CCC(C)CCCC(C)CC)C(CCCCCCCCCC)CCCCC | C31H64 | 436.84 | 15.2 |
7 | M-C8 | CCC(CCCCC)C(CCC(C)C)C(C)CCCC(C)CC | C23H48 | 324.63 | 11.27 |
8 | M-C8 | CCC(CCCCC)C(CCC(C)CC)C(C)CCCC(C)C | C23H48 | 324.63 | 11.27 |
9 | M-C10 | CC(CCCC(C)CCCC(C)CC)CC(CCCCC)CCCC | C25H52 | 338.65 | 12.32 |
10 | M-C10 | CC(CCCC(C)CC)C(CCC(C)C)C(CCCCC)CCCCCC | C25H52 | 338.65 | 13.23 |
11 | M-C12 | CC(CCCC(C)CC)C(CCC(C)C)C(CCCCC)CCCCCC | C27H56 | 380.73 | 13.23 |
12 | M-C12 | CC(CCCC(C)C)C(CCC(C)CC)C(CCCCCC)CCCCC | C27H56 | 380.73 | 13.23 |
13 | M-C12 | CC(CC)C(CCC(C)CCCC(C)C)C(CCCCC)CCCCCC | C27H56 | 380.73 | 13.23 |
14 | M-C12 | CC(CCCC(C)C)C(CCC(C)CC)C(CCCC)CCCCCCC | C27H56 | 380.73 | 13.23 |
15 | M-C14 | CC(CC(CCCCCC)CCCCCCC)CCCC(C)CCCC(C)CC | C29H60 | 408.79 | 14.29 |
16 | M-C14 | CC(CCCC(C)CC)C(CCC(C)C)C(CCCCC)CCCCCCCC | C29H60 | 408.79 | 14.22 |
17 | M-C14 | CC(CC)C(CCC(C)CCCC(C)C)C(CCCCC)CCCCCCCC | C29H60 | 408.79 | 14.22 |
18 | M-C14 | CC(CCCC(C)CC)C(CCC(C)C)C(CCCCCCCCC)CCCC | C29H60 | 408.79 | 14.22 |
19 | M-C14 | CC(CCCC(C)C)C(CCC(C)CC)C(CCCCCCC)CCCCCC | C29H60 | 408.79 | 14.22 |
20 | M-C16 | CC(CCCC(C)CCCC(C)CC)CC(CCCCCCCC)CCCCCCC | C31H64 | 436.84 | 15.27 |
21 | M-C16 | CC(C)CCC(C(CCCCCCCC)CCCCCCC)C(C)CCCC(C)CC | C31H64 | 436.84 | 15.2 |
22 | M-C16 | CC(C)C(CCCCCCCCCCCCCCCC)CCC(C)CCCC(C)CC | C31H64 | 436.84 | 15.27 |
23 | M-Farn | CC(CC(CCC(C)CCCC(C)CC)C(C)C)CCCC(C)CCCC(C)CC | C30H62 | 422.81 | 14.56 |
24 | M-Farn | CC(C)CCCC(CCCC(C)CC)CC(CCC(C)CC)C(C)CCCC(C)C | C30H62 | 422.81 | 14.56 |
25 | M-Farn-C8 | CC(C)CCCC(C)CCC(CC(CCCC(C)CC)CCC(C(CC)CCCCC)C(C)C)C(C)CC | C38H78 | 535.03 | 18.34 |
26 | M-Farn-C8 | CC(CCCC(C)CCCC(C)CCCC(C)CCCC(C)CC)C(CCC(C)C)CCCCCCCC | C38H78 | 535.03 | 18.49 |
27 | M-Farn-C10 | CC(C)CCCC(C)CCC(CC(CCCC(C)C(CCC(C)C)C(CCCCCCC)CC)CC)C(C)CC | C40H82 | 563.08 | 19.32 |
28 | M-Farn-C12 | CC(CCCC(C)C)C(CCC(CC(CCC(C)CCCC(C)C)C(C)CC)CC)C(CCCCC)CCCCCC | C42H86 | 591.13 | 20.31 |
29 | M-Farn-C14 | CC(C)C(CCC(C)CCCC(C)CC)C(CC(C)CCCC(C)CC)C(C(C)C)C(CCCC)CCCCCCCCC | C44H90 | 619.18 | 21.21 |
30 | M-Farn-C16 | CC(CC(CCCC)CCCCCCCCCCC)CCCC(CCCC(C)CC)CC(CCC(C)C)C(C)CCCC(C)CC | C46H94 | 647.24 | 22.34 |
31 | M-C8-C12 | CCCCCC(CC(CC)CCCC(C)C(CCC(C)C)C(CCCCC)CC)CCCCCC | C35H72 | 492.95 | 17.09 |
32 | M-C8-C14 | CCCC(CCCCCCCCCC)CC(CCC(CCCCCCCC)C(C)C)CCCC(C)CC | C37H76 | 520.99 | 18.14 |
33 | M-C8-C16 | CC(CCCC(C)CC)CCCC(CCCCCCCCC)CC(CCCC)CCCCCCCCCCC | C39H80 | 549.05 | 19.2 |
34 | M-C10-C8 | CCCCC(CCCCC)C(CCC(CC(C)CCCCCC)CCCC(C)CC)C(C)C | C33H68 | 464.89 | 16.11 |
35 | M-C10-C12 | CCC(CCCCCCC)C(CCC(C)CC)C(C)CCCC(C)CC(CCCCCC)CCCCC | C37H76 | 520.99 | 18.07 |
36 | M-C10-C16 | CCC(CCCCCCC)C(CCC(C)CC)C(C)CCCC(C)CC(CCCCC)CCCCCCCCCC | C41H84 | 577.11 | 20.04 |
37 | M-C12-C8 | CC(CCCCCC)CC(CC)CCCC(C)C(CCC(C)C)C(CCCCC)CCCCCC | C35H72 | 492.95 | 17.09 |
38 | M-C12-C14 | CC(CC(CCCCCCCC)CCCCC)CCC(C(CCCCC)CCCCCC)C(C)CCCC(C)CC | C41H84 | 577.11 | 20.04 |
39 | M-C12-C16 | CCCCCC(CC(CCCC(C)CC)CCCC(C)CCCCCCCCCCCCC)CCCCCCCCCC | C43H88 | 605.16 | 21.16 |
40 | M-C14-C8 | CC(C)C(CCC(CCCC(C)CC)CC(C)CCCCCC)C(CCCCC)CCCCCCCC | C37H76 | 520.99 | 18.07 |
41 | M-C14-C10 | CCCCC(CCCCCCCCC)C(CCC(C)CC)C(CC(C)CCCCCCCC)CCCC(C)C | C39H80 | 549.05 | 19.05 |
42 | M-C14-C16 | CCCCCCCCCCCC(CCCC)CC(CCCC(C)CC)CCCC(C)CC(CCCCCCCC)CCCCC | C45H92 | 633.21 | 22.07 |
43 | M-C16-C8 | CC(C)C(CCC(CC(C)CCCCCC)CCCC(C)CC)C(CCCCCCCCCC)CCCCC | C39H80 | 549.05 | 19.05 |
44 | M-C16-C16 | CC(CC(CCCCCCCCCC)CCCCC)C(CCC(C)CCCC(C)CC)CCCCCCCCCCCCCCCC | C47H96 | 661.26 | 23.06 |
45 | M-Farn-Farn (Deriv 1) | CC(C)CCCC(C)CCCC(CC)CC(CCC(C)CC)C(C)CCCC(C)CC(CCC(C)CC)C(C)CCCC(C)C | C45H92 | 633.21 | 21.63 |
46 | M-Farn-Farn (Deriv 2) | CC(CCCC(C)CCCC(C)CCCC(C)CC)C(CC(C)CCCC(C)CCCC(C)CC)CCC(C)CCCC(C)C | C45H92 | 633.21 | 21.71 |
47 | M-Farn-Farn (Deriv 3) | CC(CC(CCC(C)CCCC(C)CC)C(C)CC(CCC(C)CCCC(C)CC)C(C)C)CCCC(C)CCCC(C)CC | C45H92 | 633.21 | 21.63 |
48 | M-C8-C8-C8 | CC(C)C(CCC(CC(C)CCCCCC)CCC(CCCCCCCC)C(C)CC)C(CC)CCCCC | C39H80 | 549.05 | 18.98 |
49 | M-C10-C10-C10 | CC(CC(CC(C)CC)CCCCCCCCCC)C(CCCCCCCCCC)CCC(C)CCCCCCCCCCC | C45H92 | 633.21 | 22.07 |
50 | M-C12-C12-C12 | CC(C(C)CCCC(CCCC(C)CC(C)CCCCCCCCCC)CC(C)CCCCCCCCCC)C(CCCCCC)CCCCC | C51H104 | 717.37 | 24.87 |
51 | M-C14-C14-C14 | CCCCCC(CC(CCCC(C)C(CCC(C)CCCCCCCCCCCCCCC)C(CCCCCCCC)CCCCC)CC)CCCCCCCC | C57H116 | 801.53 | 27.89 |
52 | M-C16-C16-C16 | CCCCCCCCCC(CC(CCCC(C)C(CCCCCCCCCCCCCCCC)CCC(C)CC(CCCCCCC)CCCCCCCC)CC)CCCCCC | C63H128 | 885.69 | 31.33 |
53 | M-Farn-Farn-C8 | CC(CCCC(CC(CCCCC)CC)C(CCC(C)C)C(CCC(C)C)C(C)CCCC(C)CC)CCCC(CCCC(C)C)CCCC(C)CC | C53H108 | 745.42 | 25.49 |
54 | M-Farn-Farn-C10 | CC(CCCC(C)CC(CC(CC(C)CCCC(C)CCCC(C)CC)C(C)C(C)CCCCCCCCCC)C(C)CCCC(C)C)CCCC(C)CC | C55H112 | 773.48 | 26.96 |
55 | M-Farn-Farn-C12 | CC(CCCC(C)C)C(CCC(C)CC)CC(CCCC(C)CCC(CC(C)CCCC(C)CCCC(C)CC)C(C)CC)CC(CCCCCC)CCCCC | C57H116 | 801.53 | 27.45 |
56 | M-Farn-Farn-C14 | CC(CC(CCC(C)CCC(CCCC(C)C)CCCC(C)CC)C(C)CCCC(C)CC)C(CCC(C)CCCC(C)CC)C(CCCCCCC)CCCCCC | C59H120 | 829.58 | 28.43 |
57 | M-Farn-Farn-C16 | CC(C)CCCC(CCCC(C)CC)CCC(CCCC(C)CCC(CCCCCCCCC)CCCCCC)C(CC(CCCC(C)CC)CCCC(C)C)CCC(C)C | C61H124 | 857.64 | 29.49 |
58 | M-Farn-C8-C10 | CC(CCCC(C)CC)CCCC(C)CCC(CCCC(C)CCCC(C)C(C)CCCCCCCCCC)CCCCCCCCC | C48H98 | 647.24 | 23.4 |
59 | M-Farn-C10-C14 | CC(CCCC(C)CC)CCCC(CCC(CCCC(C)CCCC(C)CCCCCCCCCCC)CC)CC(CCCC)CCCCCCCCC | C54H110 | 759.45 | 26.35 |
60 | M-Farn-C14-C16 | CCCCCCCCC(CCCCC)C(CCC(C)C)C(C)CCCC(CCC(CC)C(CCC(C)CCCC(C)C)C(CCCCCCC)CCCCCCCC)CC | C60H112 | 843.61 | 29.07 |
61 | M-Farn-C16-C16 | CC(CCCC(C)CC)C(CCC(C)CCC(CC(CC)CCCCCCCCCCCCC)CCCC(C)CCCC(C)CC)CCCCCCCCCCCCCCCC | C62H126 | 871.66 | 30.2 |
62 | M-Farn-C8-C16 | CCCC(CCCC)C(CCC(C)CC)C(CCC(CCCC(C)CC)CCCC(C)CC(CCCCCCCCCC)CCCCC)CCCC(C)C | C54H110 | 759.45 | 26.2 |
63 | M-C8-C10-C12 | CC(CCCC(C)CCCC(CC(CCCCC)CC)C(C)C(CC)CCCCCCC)CCCCCCCCCCCCC | C45H92 | 633.21 | 22 |
64 | M-C12-C14-C16 | CCCCC(CC(CCCC(C)C(C)C(CCCCCC)CCCCCCCCC)CCCC(C)CCCCCCCCCCCCC)CCCCCCCCC | C57H116 | 801.53 | 27.89 |
65 | M-C8-C12-C16 | CC(C(CC(C)CCCCCCCCCC)CCCC(C)CCCC(C)CC(CCCCCCCC)CCCCCCC)C(CCCCC)CC | C51H104 | 717.37 | 24.87 |
66 | M-C10-C12-C14 | CCCCC(CCCCCCC)C(CCC(C)CCC(CCCCC)CCCC)C(C)CCCC(C)CC(CCCCCC)CCCCCCC | C51H104 | 717.37 | 24.87 |
67 | M-C8-C14-C16 | CC(CCC(CCCCCCCC)C(C)CCCC(C)CCC(C)CCCCCCCCCCCC)CC(CCCCCCCCC)CCCCCC | C53H108 | 745.42 | 25.93 |
68 | M-Farn-Farn-Farn (Deriv 1) | CC(CC(CCC(C)CC)C(CC(CCC(C)CCCC(C)CC)C(C)C)CCCC(C)CCC(CCCC(C)CCCC(C)C)CC)CCCC(C)CCCC(C)CC | C60H112 | 843.61 | 28.78 |
69 | M-Farn-Farn-Farn (Deriv 2) | CC(C)C(CCC(C)CCCC(C)CC)CC(C)C(CCC(C)C(CC(C)CCCC(C)CCCC(C)CC)CCC(C)CC)C(CCC(C)CCCC(C)CC)C(C)C | C60H112 | 843.61 | 28.63 |
70 | M-Farn-Farn-Farn (Deriv 3) | CC(CC)CCCC(C)CCCC(C)CCC(CCCC(C)CC(C)C(C)CCCC(C)C(CCC(C)C)C(CCC(C)C)C(C)CCCC(C)CC)CCCC(C)CC | C60H112 | 843.61 | 28.7 |
ENRICHMENT BY LIQUID-LIQUID EXTRACTION
Results of solubility in Water
Sample name |
coil |
|||
in Sample (mg/mL) |
in Water (mg/L) |
Mean in Water (mg/L) |
RSD (%) |
|
Sample-01 |
5.43 |
0.54 |
0.49 |
15.1 |
Sample-02 |
4.38 |
0.44 |
||
DETERMINATION OF WATER SOLUBILITY
Results of solubility in Water
Sample name |
coil(mg/L) |
Average caverage(mg/L) |
RSD (%) |
Sample-01-TOP |
0.64 |
0.67 |
11.6 |
Sample-01-MID |
0.75 |
||
Sample-01-BOT |
0.61 |
||
Sample-02-TOP |
0.68 |
0.59 |
12.0 |
Sample-02-MID |
0.56 |
||
Sample-02-BOT |
0.55 |
PARTITION COEFFICIENT
Results of 1-octanol phase samples
Sample name |
coil measured(mg/mL) |
Average |
Recovery (%) |
RSD% |
Solvent Blank |
- |
N/A |
N/A |
N/A |
c0-1 |
1.04 |
N/A |
N/A |
N/A |
c0-2 |
2.11 |
N/A |
N/A |
N/A |
Sample-01-1-Rec |
0.96 |
1.03 |
99.7 |
9.6 |
Sample-01-2-Rec |
1.10 |
|||
Sample-02-1-Rec |
2.17 |
2.21 |
104.7 |
2.0 |
Sample-02-2-Rec |
2.24 |
Results of aqueous phase samples
Sample |
coil in octanol(mg/mL) |
Sampling position |
coil in water(mg/L) |
coil average(mg/L) |
RSD (%) |
POW |
Control |
0 |
N/A |
0.001 |
0.0015 |
14.88 |
N/A |
Control |
0 |
N/A |
0.002 |
|||
1 |
1 |
Bottom |
0.004 |
0.0046 |
13.10 |
5.34 |
1 |
1 |
Top |
0.005 |
|||
2 |
1 |
Bottom |
*0.010 |
|||
2 |
1 |
Top |
*0.002 |
|||
3 |
2 |
Bottom |
0.009 |
0.0105 |
18.47 |
5.28 |
3 |
2 |
Top |
0.009 |
|||
4 |
2 |
Bottom |
0.013 |
|||
2 |
2 |
Top |
0.011 |
*The marked values were excluded from the evaluation.
Important notes:
-The analytical method was not validated and measured values were very close to the lower limit of calibration and the RSD values were high.
-When the water fraction samples were evaporated, there was a significant amount of Octanol present in the residual sample (Octanol is soluble in water at about 0.46 g/L (CRC Handbook of Chemistry and Physics, CRC Press)
-The resulting POW values should be considered as good estimation of the partition in the test system.
Description of key information
Partition Coefficient estimated via QSAR and modified study which is was comparable to recognised guidelines
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 31.33
- at the temperature of:
- 25 °C
Additional information
The substance is a hydrocarbon UVCB. Standard tests for partition coefficient are intended for single substances and are not appropriate for this complex substance. It is unlikely that a study result would give anything other than a “greater than” limit value of the highest value available in the test. This endpoint is therefore characterized using quantitative structure property relationships for representative hydrocarbon structures that could be present within this UVCB substance. 70 proposed molecules are assessed, in order to provide a suitable range of likely values associated with the substance.
Using the US EPA On-Line EPI Suite™ KOWWIN version 1.68 model, the log Kow range is predicted to be 7.49 to 31.33. This indicates that the substance in theory could have the potential to bioaccumulate. The substance is, however, considered to be not bioavailable to aqueous organisms as demonstrated by both the lack of acute toxicity and any associated adverse effects in the acute toxicity studies on aquatic organisms. Furthermore, the high log Pow is considered to be more a consequence of poor water solubility than a lipophilic tendency and is considered to be not indicative of the tendency to bioaccumulate in lipid tissues of aquatic organisms. This is based in part on an evaluation of literature data which demonstrates a tendency for the Bioconcentration Factor (BCF) to decrease as Log Pow increases above 6. This assumption is further confirmed by the data set available on “white oils” which demonstrates that they are poorly absorbed, and are not bioaccumulative in mammals.
The UVCB test item was analysed by extracting the aqueous samples then evaporating the extraction solvent (n-heptane) and finally dissolving in a small volume of n-heptane, with GC-FID detection (optimised for maximum sensitivity) and integration of the main peaks.
It is concluded that the actual Log Pow of the test item is > 5.31, however due to the UVCB nature of the substance it is not possible to derive a definitive value.
The study was significantly more difficult than for a “standard” chemical, hence the methodology needed to be adapted for this special case. Although the analytical methods were not fully validated in GLP terms, the study outcome is considered to be probably as reliable as a fully GLP study using the same methodology.
REGULATION (EC) No 1272/2008 as amended by COMMISSION REGULATION (EU) No 286/2011 of 10 March 2011 states as follows when deciding the criteria for bioaccumulation potential:
Cases when data do not allow classification under the above criteria but there are nevertheless some grounds for concern. This includes, for example, poorly soluble substances for which no acute toxicity is recorded at levels up to the water solubility (note 3), and which are not rapidly degradable and have an experimentally determined BCF≥500 (or, if absent, a log Kow≥4), indicating a potential to bioaccumulate, will be classified in this category unless other scientific evidence exists showing classification to be unnecessary. Such evidence includes chronic toxicity NOECs > water solubility or > 1 mg/l, or evidence of rapid degradation in the environment.
It is considered that sufficient evidence exists for avoidance of classification for bioaccumulative effects. White oils are not absorbed within the body, nor do they demonstrate any toxicity to mammalian or environmental organisms. As such, the “high” calculated Log Kow value associated with these types of substances is not proposed to be indicative of the propensity of the substance to become bioaccumulated. No classification is proposed on this basis.
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