Registration Dossier
Registration Dossier
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EC number: 453-460-3 | CAS number: -
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:
- 30 November 2015 to 29 January 2016
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: GLP guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 10
- Temp.:
- 40 °C
- pH:
- 7.1
- Details on results:
- PRELIMINARY ESTIMATE
- The estimated Log10 Pow for the representative structure was calculated to be 20.5.
DEFINITIVE TEST
- Typical chromatograms are presented in Appendix 2 (attached).
- The retention times of the dead time and the retention times, capacity factors (k') and Log10 Pow values for the reference standards are shown in Table 9 (attached).
- The calibration curve from which the sample results were taken is shown in Figure 4 (attached).
- Retention times, capacity factors and log10 Pow values determined for the sample are shown in Table 10 (below). - Conclusions:
- The partition coefficient of the test item was determined to be greater than 1 x 10E10 with Log10 Pow > 10.0.
- Executive summary:
GUIDELINE
Partition coefficient was determined using the HPLC method and the investigation was designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.
METHODS
The test system consisted of a high performance liquid chromatograph with an appropriate detector. A reverse phase HPLC column with a very low amount of polar groups was used.
CONCLUSION
The partition coefficient of the test item was determined to be greater than 1 x 10E10 with Log10 Pow > 10.0.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- 06 November 2012 to 18 January 2013
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: GLP Guideline study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- > 9.4
- Temp.:
- 30 °C
- pH:
- 6.3
- Details on results:
- The result from the preliminary test indicated that the HPLC method was the most suitable for determination of partition coefficient for this test item.
The mobile phase’s pH was unadjusted as the test item had no dissociation constants in the environmentally relevant pH range and so was tested in its non-ionized form.
The chromatography of the test item showed one sharp main peak with a well-defined and reproducible retention time. The HPLC method was therefore considered to be suitable for the purpose of the study. Based on the chromatographic data, the test item was considered to be stable during the test procedure. - Conclusions:
- The partition coefficient of the test item has been determined to be >2.51E+09, log10 Pow > 9.4.
- Executive summary:
Method
The determination was carried out using the HPLC Method designed to be compatible with Method A8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.
The test system consisted of a high performance liquid chromatograph with a suitable detector (UV/VIS, ELS). A reverse phase HPLC column with a very low percentage of polar groups was used (e.g. C8, C18). The mobile phase contained at least 25% aqueous phase.
Conclusion
The partition coefficient of the test item has been determined to be >2.51E+09, log10 Pow > 9.4.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted calculation method, peer-reviewed.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- Calculation based on KOWWIN programme v1.67, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.00. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Remarks:
- Calculation
- Type of method:
- other: estimated by calculation
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 10.64
- Type:
- log Pow
- Partition coefficient:
- 13.59
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted calculation method, peer-reviewed.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- Calculation based on KOWWIN programme v1.67, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.00. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Remarks:
- Calculation
- Type of method:
- other: estimated by calculation
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 6.74
- Type:
- log Pow
- Partition coefficient:
- 14.6
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: GLP-Guideline study with restrictions.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- GLP compliance:
- yes
- Type of method:
- shake-flask method to: flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- gas chromatography
- Type:
- log Pow
- Partition coefficient:
- > 2.7
- Temp.:
- 22 °C
- Conclusions:
- Because the observed concentrations of the test substance in the aqueous phases were all less than the detection limit, the resulting Kow values were minima, ranging from > 92 to > 460 (log Kow > 2.7) (table 1), the latter minimum being the reported Kow for the test substance at 22 °C.
The actual Log Kow for this substance has been calculated as being > 10. - Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted calculation method, peer-reviewed.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- Calculation based on KOWWIN programme v1.67, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.00. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Remarks:
- Calculation
- Type of method:
- other: estimated by calculation
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 11.558
- Remarks on result:
- other: QSAR calculation
- Endpoint:
- partition coefficient
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- supporting study
- Study period:
- 06 November 2012 to 18 January 2013
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: GLP Guideline study
- Justification for type of information:
- To register EC453-460-3 under REACH program, a read-across approach for fulfillment of the endpoints has been adopted. EC453-460-3 is an aliphatic ester and fits the description of polyol esters category in HPV program (High Production Volume, US-EPA). The distinguishing feature of polyol esters category is that the fatty acids were linked to one or more of the multiple hydroxyl groups present in the polyol (alcohol portion of ester). The focus of this correspondence is to support read across to EC613-848-7 (target) which provided key studies to determine hazard profile of EC453-460-3 (target), published information on other structurally analogous polyol esters were served as supporting evidence.
- Reason / purpose for cross-reference:
- read-across source
- Type:
- log Pow
- Partition coefficient:
- > 9.4
- Temp.:
- 30 °C
- pH:
- 6.3
- Details on results:
- The result from the preliminary test indicated that the HPLC method was the most suitable for determination of partition coefficient for this test item.
The mobile phase’s pH was unadjusted as the test item had no dissociation constants in the environmentally relevant pH range and so was tested in its non-ionized form.
The chromatography of the test item showed one sharp main peak with a well-defined and reproducible retention time. The HPLC method was therefore considered to be suitable for the purpose of the study. Based on the chromatographic data, the test item was considered to be stable during the test procedure. - Conclusions:
- The partition coefficient of the test item has been determined to be >2.51E+09, log10 Pow > 9.4.
- Executive summary:
Method
The determination was carried out using the HPLC Method designed to be compatible with Method A8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.
The test system consisted of a high performance liquid chromatograph with a suitable detector (UV/VIS, ELS). A reverse phase HPLC column with a very low percentage of polar groups was used (e.g. C8, C18). The mobile phase contained at least 25% aqueous phase.
Conclusion
The partition coefficient of the test item has been determined to be >2.51E+09, log10 Pow > 9.4.
- Endpoint:
- partition coefficient
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- supporting study
- Rationale for reliability incl. deficiencies:
- other: Accepted calculation method, peer-reviewed.
- Justification for type of information:
- To register EC453-460-3 under REACH program, a read-across approach for fulfillment of the endpoints has been adopted. EC453-460-3 is an aliphatic ester and fits the description of polyol esters category in HPV program (High Production Volume, US-EPA). The distinguishing feature of polyol esters category is that the fatty acids were linked to one or more of the multiple hydroxyl groups present in the polyol (alcohol portion of ester). The focus of this correspondence is to support read across to EC613-848-7 (target) which provided key studies to determine hazard profile of EC453-460-3 (target), published information on other structurally analogous polyol esters were served as supporting evidence.
- Reason / purpose for cross-reference:
- read-across source
- Type:
- log Pow
- Partition coefficient:
- 6.74
- Type:
- log Pow
- Partition coefficient:
- 14.6
- Endpoint:
- partition coefficient
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- supporting study
- Justification for type of information:
- To register EC453-460-3 under REACH program, a read-across approach for fulfillment of the endpoints has been adopted. EC453-460-3 is an aliphatic ester and fits the description of polyol esters category in HPV program (High Production Volume, US-EPA). The distinguishing feature of polyol esters category is that the fatty acids were linked to one or more of the multiple hydroxyl groups present in the polyol (alcohol portion of ester). The focus of this correspondence is to support read across to EC613-848-7 (target) which provided key studies to determine hazard profile of EC453-460-3 (target), published information on other structurally analogous polyol esters were served as supporting evidence.
- Reason / purpose for cross-reference:
- read-across source
- Type:
- log Pow
- Partition coefficient:
- 10.64
- Type:
- log Pow
- Partition coefficient:
- 13.59
- Endpoint:
- partition coefficient
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- supporting study
- Justification for type of information:
- To register EC453-460-3 under REACH program, a read-across approach for fulfillment of the endpoints has been adopted. EC453-460-3 is an aliphatic ester and fits the description of polyol esters category in HPV program (High Production Volume, US-EPA). The distinguishing feature of polyol esters category is that the fatty acids were linked to one or more of the multiple hydroxyl groups present in the polyol (alcohol portion of ester). The focus of this correspondence is to support read across to EC613-848-7 (target) which provided key studies to determine hazard profile of EC453-460-3 (target), published information on other structurally analogous polyol esters were served as supporting evidence.
- Reason / purpose for cross-reference:
- read-across source
- Type:
- log Pow
- Partition coefficient:
- > 2.7
- Temp.:
- 22 °C
- Conclusions:
- Because the observed concentrations of the test substance in the aqueous phases were all less than the detection limit, the resulting Kow values were minima, ranging from > 92 to > 460 (log Kow > 2.7) (table 1), the latter minimum being the reported Kow for the test substance at 22 °C.
The actual Log Kow for this substance has been calculated as being > 10. - Endpoint:
- partition coefficient
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- supporting study
- Justification for type of information:
- To register EC453-460-3 under REACH program, a read-across approach for fulfillment of the endpoints has been adopted. EC453-460-3 is an aliphatic ester and fits the description of polyol esters category in HPV program (High Production Volume, US-EPA). The distinguishing feature of polyol esters category is that the fatty acids were linked to one or more of the multiple hydroxyl groups present in the polyol (alcohol portion of ester). The focus of this correspondence is to support read across to EC613-848-7 (target) which provided key studies to determine hazard profile of EC453-460-3 (target), published information on other structurally analogous polyol esters were served as supporting evidence.
- Reason / purpose for cross-reference:
- read-across source
- Type:
- log Pow
- Partition coefficient:
- 11.558
- Remarks on result:
- other: QSAR calculation
Referenceopen allclose all
Table 10 – Partition coefficient of the sample |
||||
Injection |
Retention time (mins) |
Capacity Factor (k’) |
Log10 k’ |
Log10 Pow |
1 |
70.317 |
> 56.0 |
> 1.75 |
> 10.0 |
2 |
70.333 |
> 56.0 |
> 1.75 |
> 10.0 |
Mean Log10 Pow: > 10.0 |
||||
Partition coefficient: > 1 x 1010 |
||||
Estimated values, no data given for temperature and pH.
The log Pow was calculated (QSAR) with KOWWIN. Due to the fact that this substance is long chain hydrocarbon which exceeds the applicability domain of KOWWIN the value for log Pow is reported with restricitions.
The applicability domain covers log Pow up to 10 (maximum) so these values should be given as log Pow > 10.
The concrete value is reported to show the high lipophilic nature of the substance.
KOWWIN Program (v1.67) Results:
===============================
Log Kow(version 1.67 estimate): 10.64
SMILES : CCCCCCCC(=O)(OCC(CC)(COC(=O)(CCCCCCC))COC(=O)(CCCCCCC))
MOL FOR: C30 H56 O6
MOL WT : 512.78
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
4 |
-CH3 [aliphatic carbon] |
0.5473 |
2.1892 |
Frag |
22 |
-CH2- [aliphatic carbon] |
0.4911 |
10.8042 |
Frag |
3 |
-C(=O)O [ester, aliphatic attach] |
-0.9505 |
-2.8515 |
Frag |
1 |
-tert Carbon [3 or more carbon attach] |
0.2676 |
0.2676 |
Const |
|
Equation Constant |
|
0.2290 |
Log Kow = 10.6385 |
||||
KOWWIN Program (v1.67) Results:
===============================
Log Kow(version 1.67 estimate): 13.59
SMILES : O=C(OCC(CC)(COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)CCCCCCCCC
MOL FOR: C36 H68 O6
MOL WT : 596.94
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
4 |
-CH3 [aliphatic carbon] |
0.5473 |
2.1892 |
Frag |
28 |
-CH2- [aliphatic carbon] |
0.4911 |
13.7508 |
Frag |
3 |
-C(=O)O [ester, aliphatic attach] |
-0.9505 |
-2.8515 |
Frag |
1 |
-tert Carbon [3 or more carbon attach] |
0.2676 |
0.2676 |
Const |
|
Equation Constant |
|
0.2290 |
Log Kow = 13.5851 |
||||
Estimated values, no data given for temperature and pH.
The log Pow was calculated (QSAR) with KOWWIN. Due to the fact that this substance is long chain hydrocarbon which exceeds the applicability domain of KOWWIN the value for log Pow is reported with restricitions.
The applicability domain covers log Pow up to 10 (maximum) so these values should be given as log Pow > 10.
The concrete value is reported to show the high lipophilic nature of the substance.
KOWWIN Program (v1.67) Results:
===============================
Log Kow(version 1.67 estimate): 6.74
SMILES : O=C(OCC(COC(=O)CCCC)(COC(=O)CCCC)COC(=O)CCCC)CCCC
MOL FOR: C25 H44 O8
MOL WT : 472.62
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
4 |
-CH3 [aliphatic carbon] |
0.5473 |
2.1892 |
Frag |
16 |
-CH2- [aliphatic carbon] |
0.4911 |
7.8576 |
Frag |
4 |
-C(=O)O [ester, aliphatic attach] |
-0.9505 |
-3.8020 |
Frag |
1 |
-tert Carbon [3 or more carbon attach] |
0.2676 |
0.2676 |
Const |
|
Equation Constant |
|
0.2290 |
Log Kow = 6.7414 |
||||
KOWWIN Program (v1.67) Results:
===============================
Log Kow(version 1.67 estimate): 14.60
SMILES : O=C(OCC(COC(=O)CCCCCCCC)(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)CCCCCCCC
MOL FOR: C41 H76 O8
MOL WT : 697.06
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
4 |
-CH3 [aliphatic carbon] |
0.5473 |
2.1892 |
Frag |
32 |
-CH2- [aliphatic carbon] |
0.4911 |
15.7152 |
Frag |
4 |
-C(=O)O [ester, aliphatic attach] |
-0.9505 |
-3.8020 |
Frag |
1 |
-tert Carbon [3 or more carbon attach] |
0.2676 |
| 0.2676 |
Const |
|
Equation Constant |
0.2290 |
|
Log Kow = 14.5990 |
||||
No data available for pH.
No GC-FID peak for the test substance was observed in any of the aqueous phases, indicating that the concentrations of test substance in these phases were less than the LDC (lowest detectable concentration) of 0.3 µg/mL.
The test substance was observed in the octanol phases at concentrations listed in table 1 below. Based on those concentrations, the average observed percentage of the test substance which partitioned into the octanol phases was 99 ± 9% (n = 7; table 2), indicating that the mass balance was acceptable.
Because the observed concentrations of the test substance in the aqueous phases were all less than the detection limit, the resulting Kow values were minima, ranging from > 92 to > 460 (log Kow > 2.7) (table 1), the latter minimum being the reported Kow for the test substance at 22 °C.
Table 1:
ID |
System |
Octanol (mL) |
Water (mL) |
oct/aq (v:v) |
Observed test substance Conc. (µg/mL) |
Kow |
Log Kow |
||
Aqueous phase |
Octanol phase |
%RSD |
|||||||
1a |
System-1 |
12 |
12 |
1 |
< 0.3 |
64.00 |
0.1% |
> 213 |
> 2.32 |
1b |
System-1 |
12 |
12 |
1 |
< 0.3 |
64.10 |
> 213 |
> 2.32 |
|
2a |
System-2 |
6 |
12 |
0.5 |
< 0.3 |
136.14 |
0.4% |
> 460 |
> 2.66 |
2b |
System-2 |
6 |
12 |
0.5 |
< 0.3 |
139.29 |
> 464 |
> 2.66 |
|
3a |
System-3 |
24 |
12 |
2 |
< 0.3 |
27.74 |
0.6% |
> 92 |
> 1.96 |
3b |
System-3 |
24 |
12 |
2 |
< 0.3 |
27.42 |
>91 |
> 1.96 |
|
|
Average |
0.4% |
|
||||||
Table 2:
Octanol phase |
Observed test substance Conc. (µg/mL) |
Test substance mass in octanol phase (µg) |
Test substance mass in octanol phase; % of total |
O1a |
63.08 |
757 |
99% |
O1a |
64.00 |
768 |
101% |
O1b |
64.10 |
769 |
101% |
O2a |
138.14 |
829 |
109% |
O2b |
139.29 |
836 |
110% |
O3a |
27.74 |
666 |
87% |
O3b |
27.42 |
658 |
88% |
|
Average |
99% |
|
|
SD |
9% |
|
KOWWIN Program (v1.68) Results:
===============================
Log Kow(version 1.68 estimate): 11.56
SMILES : C(CC)(COC(=O)CC(C)CC(C)(C)(C))(COC(=O)CC(C)CC(C)(C)(C))(COC(=O)CC(C)C
C(C)(C)(C))
CHEM : Hexanoic acid, 3,5,5-trimethyl-, 1,1'-[2-ethyl-2-[[(3,5,5-trimethyl-1
-oxohexyl)oxy]methyl]-1,3-propanediyl] ester
MOL FOR: C33 H62 O6
MOL WT : 554.86
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 13 | -CH3 [aliphatic carbon] | 0.5473 | 7.1149
Frag | 10 | -CH2- [aliphatic carbon] | 0.4911 | 4.9110
Frag | 3 | -CH [aliphatic carbon] | 0.3614 | 1.0842
Frag | 3 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -2.8515
Frag | 4 | -tert Carbon [3 or more carbon attach] | 0.2676 | 1.0704
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 11.5580
Estimated values, no data given for temperature and pH.
The log Pow was calculated (QSAR) with KOWWIN. Due to the fact that this substance is long chain hydrocarbon which exceeds the applicability domain of KOWWIN the value for log Pow is reported with restricitions.
The applicability domain covers log Pow up to 10 (maximum) so these values should be given as log Pow > 10.
The concrete value is reported to show the high lipophilic nature of the substance.
KOWWIN Program (v1.67) Results:
===============================
Log Kow(version 1.67 estimate): 6.74
SMILES : O=C(OCC(COC(=O)CCCC)(COC(=O)CCCC)COC(=O)CCCC)CCCC
MOL FOR: C25 H44 O8
MOL WT : 472.62
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
4 |
-CH3 [aliphatic carbon] |
0.5473 |
2.1892 |
Frag |
16 |
-CH2- [aliphatic carbon] |
0.4911 |
7.8576 |
Frag |
4 |
-C(=O)O [ester, aliphatic attach] |
-0.9505 |
-3.8020 |
Frag |
1 |
-tert Carbon [3 or more carbon attach] |
0.2676 |
0.2676 |
Const |
|
Equation Constant |
|
0.2290 |
Log Kow = 6.7414 |
||||
KOWWIN Program (v1.67) Results:
===============================
Log Kow(version 1.67 estimate): 14.60
SMILES : O=C(OCC(COC(=O)CCCCCCCC)(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)CCCCCCCC
MOL FOR: C41 H76 O8
MOL WT : 697.06
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
4 |
-CH3 [aliphatic carbon] |
0.5473 |
2.1892 |
Frag |
32 |
-CH2- [aliphatic carbon] |
0.4911 |
15.7152 |
Frag |
4 |
-C(=O)O [ester, aliphatic attach] |
-0.9505 |
-3.8020 |
Frag |
1 |
-tert Carbon [3 or more carbon attach] |
0.2676 |
| 0.2676 |
Const |
|
Equation Constant |
0.2290 |
|
Log Kow = 14.5990 |
||||
Estimated values, no data given for temperature and pH.
The log Pow was calculated (QSAR) with KOWWIN. Due to the fact that this substance is long chain hydrocarbon which exceeds the applicability domain of KOWWIN the value for log Pow is reported with restricitions.
The applicability domain covers log Pow up to 10 (maximum) so these values should be given as log Pow > 10.
The concrete value is reported to show the high lipophilic nature of the substance.
KOWWIN Program (v1.67) Results:
===============================
Log Kow(version 1.67 estimate): 10.64
SMILES : CCCCCCCC(=O)(OCC(CC)(COC(=O)(CCCCCCC))COC(=O)(CCCCCCC))
MOL FOR: C30 H56 O6
MOL WT : 512.78
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
4 |
-CH3 [aliphatic carbon] |
0.5473 |
2.1892 |
Frag |
22 |
-CH2- [aliphatic carbon] |
0.4911 |
10.8042 |
Frag |
3 |
-C(=O)O [ester, aliphatic attach] |
-0.9505 |
-2.8515 |
Frag |
1 |
-tert Carbon [3 or more carbon attach] |
0.2676 |
0.2676 |
Const |
|
Equation Constant |
|
0.2290 |
Log Kow = 10.6385 |
||||
KOWWIN Program (v1.67) Results:
===============================
Log Kow(version 1.67 estimate): 13.59
SMILES : O=C(OCC(CC)(COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)CCCCCCCCC
MOL FOR: C36 H68 O6
MOL WT : 596.94
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
4 |
-CH3 [aliphatic carbon] |
0.5473 |
2.1892 |
Frag |
28 |
-CH2- [aliphatic carbon] |
0.4911 |
13.7508 |
Frag |
3 |
-C(=O)O [ester, aliphatic attach] |
-0.9505 |
-2.8515 |
Frag |
1 |
-tert Carbon [3 or more carbon attach] |
0.2676 |
0.2676 |
Const |
|
Equation Constant |
|
0.2290 |
Log Kow = 13.5851 |
||||
No data available for pH.
No GC-FID peak for the test substance was observed in any of the aqueous phases, indicating that the concentrations of test substance in these phases were less than the LDC (lowest detectable concentration) of 0.3 µg/mL.
The test substance was observed in the octanol phases at concentrations listed in table 1 below. Based on those concentrations, the average observed percentage of the test substance which partitioned into the octanol phases was 99 ± 9% (n = 7; table 2), indicating that the mass balance was acceptable.
Because the observed concentrations of the test substance in the aqueous phases were all less than the detection limit, the resulting Kow values were minima, ranging from > 92 to > 460 (log Kow > 2.7) (table 1), the latter minimum being the reported Kow for the test substance at 22 °C.
Table 1:
ID |
System |
Octanol (mL) |
Water (mL) |
oct/aq (v:v) |
Observed test substance Conc. (µg/mL) |
Kow |
Log Kow |
||
Aqueous phase |
Octanol phase |
%RSD |
|||||||
1a |
System-1 |
12 |
12 |
1 |
< 0.3 |
64.00 |
0.1% |
> 213 |
> 2.32 |
1b |
System-1 |
12 |
12 |
1 |
< 0.3 |
64.10 |
> 213 |
> 2.32 |
|
2a |
System-2 |
6 |
12 |
0.5 |
< 0.3 |
136.14 |
0.4% |
> 460 |
> 2.66 |
2b |
System-2 |
6 |
12 |
0.5 |
< 0.3 |
139.29 |
> 464 |
> 2.66 |
|
3a |
System-3 |
24 |
12 |
2 |
< 0.3 |
27.74 |
0.6% |
> 92 |
> 1.96 |
3b |
System-3 |
24 |
12 |
2 |
< 0.3 |
27.42 |
>91 |
> 1.96 |
|
|
Average |
0.4% |
|
||||||
Table 2:
Octanol phase |
Observed test substance Conc. (µg/mL) |
Test substance mass in octanol phase (µg) |
Test substance mass in octanol phase; % of total |
O1a |
63.08 |
757 |
99% |
O1a |
64.00 |
768 |
101% |
O1b |
64.10 |
769 |
101% |
O2a |
138.14 |
829 |
109% |
O2b |
139.29 |
836 |
110% |
O3a |
27.74 |
666 |
87% |
O3b |
27.42 |
658 |
88% |
|
Average |
99% |
|
|
SD |
9% |
|
KOWWIN Program (v1.68) Results:
===============================
Log Kow(version 1.68 estimate): 11.56
SMILES : C(CC)(COC(=O)CC(C)CC(C)(C)(C))(COC(=O)CC(C)CC(C)(C)(C))(COC(=O)CC(C)C
C(C)(C)(C))
CHEM : Hexanoic acid, 3,5,5-trimethyl-, 1,1'-[2-ethyl-2-[[(3,5,5-trimethyl-1
-oxohexyl)oxy]methyl]-1,3-propanediyl] ester
MOL FOR: C33 H62 O6
MOL WT : 554.86
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 13 | -CH3 [aliphatic carbon] | 0.5473 | 7.1149
Frag | 10 | -CH2- [aliphatic carbon] | 0.4911 | 4.9110
Frag | 3 | -CH [aliphatic carbon] | 0.3614 | 1.0842
Frag | 3 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -2.8515
Frag | 4 | -tert Carbon [3 or more carbon attach] | 0.2676 | 1.0704
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 11.5580
Description of key information
The partition coefficient of the test item was determined to be greater than 1 x 10E10 with Log10 Pow > 10.0 (OECD 117 and EU Method A.8).
Key value for chemical safety assessment
Additional information
GUIDELINE
Partition coefficient was determined using the HPLC method and the investigation was designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.
METHODS
The test system consisted of a high performance liquid chromatograph with an appropriate detector. A reverse phase HPLC column with a very low amount of polar groups was used.
CONCLUSION
The partition coefficient of the test item was determined to be greater than 1 x 10E10 with Log10 Pow > 10.0.
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