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EC number: 944-675-8 | 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:
- 05-Sept-16 to 18-Dec-16
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Remarks:
- The study was conducted in accordance with international guidelines and in accordance with GLP. All relevant validity criteria were met.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- 13-Apr-2204
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- other: EC A.24, Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method
- Version / remarks:
- 1-Mar-2016
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Version / remarks:
- Aug-1996
- Deviations:
- no
- Principles of method if other than guideline:
- - Principle of test: N/A
- Short description of test conditions: N/A
- Parameters analysed / observed: N/A - GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- >= 3 - <= 7.4
- Temp.:
- 35 °C
- pH:
- 7
- Details on results:
- The results of the HPLC method shows the calibration curve of the log k’ of the reference substances as function of log Pow, see Table 1. The equation of the regression line was: log k’ = 0.316 x log Pow – 0.784 (r = 0.994, n = 14).
The HPLC method was applied for the determination of the partition coefficient (Pow) of Reaction products of 3-methyl-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2- methylenedecahydro-1- naphthalenyl]-1-penten-3-ol, cyclized (Table 2). - Conclusions:
- The log Pow values of the test item at neutral pH were range => 3.0 to <= 7.4.
- Executive summary:
The HPLC method was applied for the determination of the partition coefficient (Pow) of Reaction products of 3-methyl-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2- methylenedecahydro-1-naphthalenyl]-1-penten-3-ol, cyclized.
Reference items ranging from a log Pow of 1.1 to 7.2 were used to form a calibration curve for the assessment of test item constiuents. The equation of the regression line was: log k’ = 0.316 x log Pow– 0.784 (r = 0.994, n = 14).
The log Pow values of the test item at neutral pH were range => 3.0 to <= 7.4.
Reference
Powof the test item
Substance |
tr,1 |
tr,2 |
mean tr |
log Pow |
Pow |
Area |
|
|
|
|
|
|
|
Formamide (t0) |
0.593 |
0.592 |
0.593 |
|
|
|
|
|
|
|
|
|
|
Benzylalcohol |
0.760 |
0.760 |
|
1.1 |
|
|
Toluene |
1.457 |
1.456 |
|
2.7 |
|
|
1,4-Dichlorobenzene |
1.870 |
1.869 |
|
3.4 |
|
|
Dibenzyl |
4.090 |
4.082 |
|
4.8 |
|
|
Triphenylamine |
7.424 |
7.410 |
|
5.7 |
|
|
4,4’-DDT |
10.585 |
10.568 |
|
6.5 |
|
|
Benzo[ghi]perylene |
17.030 |
17.028 |
|
7.2 |
|
|
|
|
|
|
|
|
|
Test item peak 4 |
1.453 |
1.458 |
1.456 |
3.0 |
9.8 x 102 |
2.4 |
Test item peak 5 |
1.538 |
1.543 |
1.541 |
3.1 |
1.3 x 103 |
1.3 |
Test item peak 7 |
1.671 |
1.676 |
1.674 |
3.3 |
2.0 x 103 |
1.7 |
Test item peak 8 |
1.771 |
1.776 |
1.774 |
3.4 |
2.6 x 103 |
4.4 |
Test item peak 9 |
1.935 |
1.940 |
1.938 |
3.6 |
4.0 x 103 |
1.1 |
Test item peak 10 |
2.097 |
2.100 |
2.099 |
3.8 |
5.7 x 103 |
1.6 |
Test item peak 11 |
2.154 |
2.158 |
2.156 |
3.8 |
6.4 x 103 |
3.2 |
Test item peak 12 |
2.350 |
2.354 |
2.352 |
4.0 |
9.3 x 103 |
6.0 |
Test item peak 13 |
2.487 |
2.500 |
2.494 |
4.1 |
1.2 x 104 |
2.8 |
Test item peak 14 |
2.695 |
2.699 |
2.697 |
4.2 |
1.6 x 104 |
14 |
Test item peak 16 |
3.068 |
3.071 |
3.070 |
4.4 |
2.8 x 104 |
1.2 |
Test item peak 17 |
3.149 |
3.152 |
3.151 |
4.5 |
3.0 x 104 |
1.4 |
Test item peak 19 |
3.566 |
3.571 |
3.569 |
4.7 |
4.9 x 104 |
2.1 |
Test item peak 20 |
3.878 |
3.882 |
3.880 |
4.8 |
6.7 x 104 |
19 |
Test item peak 21 |
4.090 |
4.091 |
4.091 |
4.9 |
8.2 x 104 |
2.9 |
Test item peak 22 |
4.494 |
4.493 |
4.494 |
5.1 |
1.2 x 105 |
1.4 |
Test item peak 23 |
4.670 |
4.660 |
4.665 |
5.1 |
1.3 x 105 |
1.2 |
Test item peak 25 |
4.983 |
4.989 |
4.986 |
5.2 |
1.7 x 105 |
1.2 |
Test item peak 27 |
5.572 |
5.571 |
5.572 |
5.4 |
2.5 x 105 |
2.7 |
Test item peak 28 |
6.201 |
6.207 |
6.204 |
5.6 |
3.6 x 105 |
1.4 |
Test item peak 36 |
9.723 |
9.720 |
9.722 |
6.2 |
1.7 x 106 |
2.7 |
Test item peak 39 |
13.297 |
13.309 |
13.303 |
6.7 |
4.8 x 106 |
2.6 |
Test item peak 40 |
13.824 |
13.826 |
13.825 |
6.7 |
5.5 x 106 |
20 |
Test item peak 45 |
22.608 |
22.604 |
22.606 |
7.41 |
2.7 x 107 |
1.5 |
1 Estimated value, calculated by extrapolation of the calibration curve.
The Powand log Powvalues of the test item at neutral pH were:
|
Pow |
log Pow |
Area |
Test item – peak 1 |
9.8 x 102 |
3.0 |
2.4 |
Test item – peak 2 |
1.3 x 103 |
3.1 |
1.3 |
Test item – peak 3 |
2.0 x 103 |
3.3 |
1.7 |
Test item – peak 4 |
2.6 x 103 |
3.4 |
4.4 |
Test item – peak 5 |
4.0 x 103 |
3.6 |
1.1 |
Test item – peak 6 |
5.7 x 103 |
3.8 |
1.6 |
Test item – peak 7 |
6.4 x 103 |
3.8 |
3.2 |
Test item – peak 8 |
9.3 x 103 |
4.0 |
6.0 |
Test item – peak 9 |
1.2 x 104 |
4.1 |
2.8 |
Test item – peak 10 |
1.6 x 104 |
4.2 |
14 |
Test item – peak 11 |
2.8 x 104 |
4.4 |
1.2 |
Test item – peak 12 |
3.0 x 104 |
4.5 |
1.4 |
Test item – peak 13 |
4.9 x 104 |
4.7 |
2.1 |
Test item – peak 14 |
6.7 x 104 |
4.8 |
19 |
Test item – peak 15 |
8.2 x 104 |
4.9 |
2.9 |
Test item – peak 16 |
1.2 x 105 |
5.1 |
1.4 |
Test item – peak 17 |
1.3 x 105 |
5.1 |
1.2 |
Test item – peak 18 |
1.7 x 105 |
5.2 |
1.2 |
Test item – peak 19 |
2.5 x 105 |
5.4 |
2.7 |
Test item – peak 20 |
3.6 x 105 |
5.6 |
1.4 |
Test item – peak 21 |
1.7 x 106 |
6.2 |
2.7 |
Test item – peak 22 |
4.8 x 106 |
6.7 |
2.6 |
Test item – peak 23 |
5.5 x 106 |
6.7 |
20 |
Test item – peak 24 |
2.7 x 107 |
7.4 |
1.5 |
Description of key information
Log Pow => 3.0 to <= 7.4, OECD 117 (and EC A.24 and OPPTS 830.7570), Anon. (2017).
Key value for chemical safety assessment
Additional information
As the substance is a UVCB the Log Pow is a range (which encompasses all its constituents, for those > 1 %) Log Pow => 3.0 to <= 7.4.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
