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EC number: 946-427-4 | CAS number: -
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
- GLP compliance:
- no
- Other quality assurance:
- ISO/IEC 17025 (General requirements for the competence of testing and calibration laboratories)
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 2-[[1-(chloromethyl)-2-[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]ethoxy]methyl]oxirane
- Molecular formula:
- C17H29ClO5
- IUPAC Name:
- 2-[[1-(chloromethyl)-2-[[4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methoxy]ethoxy]methyl]oxirane
- Reference substance name:
- cis-1,4-bis[(2,3-epoxypropoxy)methyl]cyclohexane
- Cas Number:
- 1197197-64-0
- Molecular formula:
- C14H26O4
- IUPAC Name:
- cis-1,4-bis[(2,3-epoxypropoxy)methyl]cyclohexane
- Reference substance name:
- trans-1,4-bis[(2,3-epoxypropoxy)methyl]cyclohexane
- Cas Number:
- 158307-92-7
- Molecular formula:
- C14H26O4
- IUPAC Name:
- trans-1,4-bis[(2,3-epoxypropoxy)methyl]cyclohexane
- Reference substance name:
- [4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methanol
- Molecular formula:
- C11H20O3
- IUPAC Name:
- [4-(oxiran-2-ylmethoxymethyl)cyclohexyl]methanol
- Reference substance name:
- [4-[[3-chloro-2-(oxiran-2-ylmethoxy)propoxy]methyl]cyclohexyl]methanol
- Molecular formula:
- C14H25ClO4
- IUPAC Name:
- [4-[[3-chloro-2-(oxiran-2-ylmethoxy)propoxy]methyl]cyclohexyl]methanol
- Reference substance name:
- 2-[[3-chloro-2-[[4-[[3-chloro-2-(oxiran-2-ylmethoxy)propoxy]methyl]cyclohexyl]methoxy]propoxy]methyl]oxirane
- Molecular formula:
- C20H34Cl2O6
- IUPAC Name:
- 2-[[3-chloro-2-[[4-[[3-chloro-2-(oxiran-2-ylmethoxy)propoxy]methyl]cyclohexyl]methoxy]propoxy]methyl]oxirane
Constituent 1
Constituent 2
Constituent 3
impurity 1
impurity 2
impurity 3
impurity 4
- Specific details on test material used for the study:
- - lot/batch No.of test material:TN17-0446-1/1
- Expiration date of the lot/batch:12/10/2022
Study design
- Analytical method:
- liquid chromatography
- mass spectrometry
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.33
- Temp.:
- 22.5 °C
- pH:
- 6
- Remarks on result:
- other: Log Kow for EMC
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.05
- Temp.:
- 22.5 °C
- pH:
- 6
- Remarks on result:
- other: Log Kow for EMCECH
- Details on results:
- MTDID 51951 consists of two primary components: 1,4-bis[(2,3-epoxypropoxy)methyl] cyclohexane (EMC) and 1,4-bis[(2,3-epoxypropoxy)methyl] cyclohexane + epichlorohydrin (EMCECH). The measured log Kow ranged from 1.31 to 1.35 for EMC and 2.03 to 2.07 for EMCECH for octanol-water ratios of 1:1, 1:2 and 2:1(v/v). The overall average log Kow values were 1.33 for EMC and 2.05 for EMCECH.
The total measured MTDID 51951 (sum of EMC and EMCECH) in the three octanol : water ratio system had mass recovery range of 97.9 to 107%. The overall mass recovery was 104% (RSD% = 2.4).
Any other information on results incl. tables
Table 1: Summary of n-Octanol/Water Partition Coefficient (Kow) for MTDID 51951-EMC
Ratio (n-Octanol: Aqueous) |
Sample |
Replicate |
EMC Conc. (µg/mL) in octanol phase
|
EMC Conc.(µg/mL) in water phase |
Kow |
Log Kow |
1:1 |
1 |
1 |
1300 |
61.3 |
21.2 |
1.33 |
1:1 |
1 |
2 |
1330 |
60.5 |
22.0 |
1.34 |
1:1 |
2 |
1 |
1300 |
60.5 |
21.5 |
1.33 |
1:1 |
2 |
2 |
1300 |
61.5 |
21.1 |
1.33 |
1:2 |
1 |
1 |
1330 |
59.2 |
22.5 |
1.35 |
1:2 |
1 |
2 |
1210 |
59.1 |
20.5 |
1.31 |
1:2 |
2 |
1 |
1250 |
59.2 |
21.1 |
1.32 |
1:2 |
2 |
2 |
1230 |
59.2 |
20.8 |
1.32 |
2:1 |
1 |
1 |
1350 |
62.8 |
21.5 |
1.33 |
2:1 |
1 |
2 |
1330 |
63.1 |
21.1 |
1.32 |
2:1 |
2 |
1 |
1340 |
62.4 |
21.5 |
1.33 |
2:1 |
2 |
2 |
1340 |
62.4 |
21.5 |
1.33 |
Overall Average |
|
|
|
|
21.3 |
1.33 |
Overall RSD% |
|
|
|
|
0.59 |
|
Table 2: Summary of n-Octanol/Water Partition Coefficient (Kow) for MTDID 51951-EMCECH
Ratio (n-Octanol: Aqueous) |
Sample |
Replicate |
EMCECH Conc. (µg/mL) in octanol phase
|
EMCECH Conc.(µg/mL) in water phase |
Kow |
Log Kow |
1:1 |
1 |
1 |
697 |
6.39 |
109 |
2.04 |
1:1 |
1 |
2 |
716 |
6.25 |
115 |
2.06 |
1:1 |
2 |
1 |
696 |
6.27 |
111 |
2.05 |
1:1 |
2 |
2 |
702 |
6.29 |
112 |
2.05 |
1:2 |
1 |
1 |
736 |
6.32 |
116 |
2.07 |
1:2 |
1 |
2 |
671 |
6.27 |
107 |
2.03 |
1:2 |
2 |
1 |
696 |
6.31 |
110 |
2.04 |
1:2 |
2 |
2 |
687 |
6.28 |
109 |
2.04 |
2:1 |
1 |
1 |
712 |
6.42 |
111 |
2.04 |
2:1 |
1 |
2 |
705 |
6.41 |
110 |
2.04 |
2:1 |
2 |
1 |
707 |
6.35 |
111 |
2.05 |
2:1 |
2 |
2 |
709 |
6.33 |
112 |
2.05 |
Overall Average |
|
|
|
|
111 |
2.05 |
Overall RSD% |
|
|
|
|
0.35 |
|
Applicant's summary and conclusion
- Conclusions:
- MTDID 51951 consists of two primary components: 1,4-bis[(2,3-epoxypropoxy)methyl] cyclohexane (EMC) and 1,4-bis[(2,3-epoxypropoxy)methyl] cyclohexane + epichlorohydrin (EMCECH). The measured log Kow values were 1.33 for EMC and 2.05 for EMCECH at ambient temperature (22.5± 0.5°C).
- Executive summary:
The n-Octanol/Water Partition Coefficient (Kow) of MTDID 51951 was determined according to U.S EPA guidance document OPPTS 830.7550 "Partition Coefficient (n-Octanol/Water), Shake Flask Method".
Duplicate samples of MTDID 51951 were prepared in each of the three octanol/water ratios (1:1, 1:2 and 2:1). The samples were rotated 180 ° about their transverse axis for more than 50 rotations for 26 minutes at 30 RPM to ensure proper mixing of the test system solvents. The samples were then centrifuged at 1500 RPM for 10 minutes to ensure a clear separation of the aqueous and organic phases. Analysis samples were then prepared by first removing duplicate aliquots from the octanol phase, followed by removing duplicate aliquots of the aqueous phase. The sample aliquots were then appropriately diluted and analyzed using LC/MS/MS.
MTDID 51951 consists of two primary components: 1,4-bis[(2,3-epoxypropoxy)methyl] cyclohexane (EMC) and 1,4-bis[(2,3-epoxypropoxy)methyl]cyclohexane + epichlorohydrin (EMCECH). Concentrations were measured separately for EMC and EMCECH. The measured log Kow values were 1.33 for EMC and 2.05 for EMCECH at ambient temperature (22.5± 0.5°C).
This is a guideline study. Although it was not conducted under GLP, the study was well documented, and achieved good accuracy and precision. Therefore, it is considered reliable without restrictions.
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