Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 701-396-4 | CAS number: -
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Study period:
- 23 - 25 Nov 2016
- Reliability:
- 3 (not reliable)
- Rationale for reliability incl. deficiencies:
- other:
- Remarks:
- Partition coefficient not experimentally determinable for surface active substances.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- National Institute for Quality- and Organizational Development in Healthcare and Medicines
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 6.5
- Remarks on result:
- other: Partition coefficient not experimentally determinable for surface active substances. No information on pH and temperature.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted calculation method
- Principles of method if other than guideline:
- Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 5.62
- Remarks on result:
- other: No information on pH and temperature.
- Remarks:
- OC(COCC(O)COC(=O)CCCCCCCCCCCCCCC(C)C)CO
- Type:
- log Pow
- Partition coefficient:
- 4.3
- Remarks on result:
- other: No information on pH and temperature.
- Remarks:
- OC(COCC(O)COCC(O)CO)COC(=O)CCCCCCCCCCCCCCC(C)C
- Type:
- log Pow
- Partition coefficient:
- 14.01
- Remarks on result:
- other: No information on pH and temperature.
- Remarks:
- OC(COCC(O)COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C
Referenceopen allclose all
Results
Determination of dead-time
Thiourea was injected for the determination of dead-time.
Retention times of the thiourea |
||
Component |
tR-UV [min] |
tR-MS [min] |
Thiourea |
0.653 |
0.797 |
|
0.657 |
0.796 |
|
0.653 |
0.779 |
Average |
0.654 |
0.791 |
Calibration results
Retention times of the standard compounds |
||||
Component |
log POW |
tR [min] |
k |
log k |
4-Acetylpyridine |
0.5 |
0.767 |
0.172 |
-0.7640 |
0.770 |
0.177 |
-0.7526 |
||
0.770 |
0.177 |
-0.7526 |
||
Acetanilide |
1.0 |
0.853 |
0.304 |
-0.5177 |
0.850 |
0.299 |
-0.5243 |
||
0.853 |
0.304 |
-0.5177 |
||
Phenol |
1.5 |
0.880 |
0.345 |
-0.4623 |
0.877 |
0.340 |
-0.4681 |
||
0.877 |
0.340 |
-0.4681 |
||
4-Clorophenol |
2.4 |
1.200 |
0.834 |
-0.0789 |
1.203 |
0.839 |
-0.0765 |
||
1.200 |
0.834 |
-0.0789 |
||
2,3 dichloroaniline |
2.8 |
1.480 |
1.262 |
0.1010 |
1.480 |
1.262 |
0.1010 |
||
1.480 |
1.262 |
0.1010 |
||
Diphenylamine |
3.4 |
2.357 |
2.595 |
0.4141 |
2.357 |
2.595 |
0.4141 |
||
2.357 |
2.595 |
0.4141 |
||
Triphenylamine |
5.7 |
15.233 |
22.23 |
1.3470 |
15.250 |
22.26 |
1.3475 |
||
15.247 |
22.25 |
1.3474 |
||
4,4’-DDT |
6.5 |
28.943 |
43.14 |
1.6349 |
28.963 |
43.17 |
1.6352 |
||
28.953 |
43.16 |
1.6351 |
||
Results of the test item
The test item is a reaction mixture, therefore, different component groups were expected in the MS chromatograms. The free polyglycerol fraction eluted without retention.
The highest reference compound (4,4’-DDT) eluted at 29 min. The monoester fractions were not detected in the 90 min time window. The retention of the di- and triester fractions is higher than the monoesters, so the log POW values for these fractions are higher than 6.5.
Calculation
To determine the test item log k the following calculations were applied:
The capacity factors (k) of the reference substances were calculated
k = (tR – t0) / t0
Where:
tR is the retention time of the test substance [min]
t0 is the retention time of the thiourea (dead-time) [min]
The log POW can be determined:
log POW = a + b x log k
where a and b are linear regression coefficients determined from the retention data of the reference materials.
OC(COCC(O)COC(=O)CCCCCCCCCCCCCCC(C)C)CO
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946
Frag | 18 | -CH2- [aliphatic carbon] | 0.4911 | 8.8398
Frag | 3 | -CH [aliphatic carbon] | 0.3614 | 1.0842
Frag | 3 | -OH [hydroxy, aliphatic attach] |-1.4086 | -4.2258
Frag | 1 | -O- [oxygen, aliphatic attach] |-1.2566 | -1.2566
Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505
Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064
Factor| 1 | HO-CH2-CH(-OH)-C-O- [linear-type] correc.| 0.4000 | 0.4000
Const | | Equation Constant | | 0.2290
OC(COCC(O)COCC(O)CO)COC(=O)CCCCCCCCCCCCCCC(C)C
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946
Frag | 20 | -CH2- [aliphatic carbon] | 0.4911 | 9.8220
Frag | 4 | -CH [aliphatic carbon] | 0.3614 | 1.4456
Frag | 4 | -OH [hydroxy, aliphatic attach] |-1.4086 | -5.6344
Frag | 2 | -O- [oxygen, aliphatic attach] |-1.2566 | -2.5132
Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505
Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064
Factor| 1 | HO-CH2-CH(-OH)-C-O- [linear-type] correc.| 0.4000 | 0.4000
Const | | Equation Constant | | 0.2290
OC(COCC(O)COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C
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 | -CH [aliphatic carbon] | 0.3614 | 1.4456
Frag | 2 | -OH [hydroxy, aliphatic attach] |-1.4086 | -2.8172
Frag | 1 | -O- [oxygen, aliphatic attach] |-1.2566 | -1.2566
Frag | 2 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -1.9010
Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064
Const | | Equation Constant | | 0.2290
QSAR results; pH and temperature are not reported.
Description of key information
Weight of Evidence (WoE)
Key value for chemical safety assessment
Additional information
Weight of Evidence (WoE) approach
Experimental study (RL 3):
Log POW > 6.5 (OECD 117 (Partition coefficient (n-octanol / water), HPLC Method))
+ QSAR (RL 2):
(KOWWIN v1.68) of three representatives contained in substance (please see constituents 1,2 and 4 as described in section 1.2)
Constituent 1
Log Pow (estimated): 5.62
Constituent 2
Log Pow (estimated): 4.3
Part of constituent 3
Log Pow (estimated): 14.01
Only the first representative constituent fits completely in the applicability domain of the model. The prediction is valid and can be used for classification and risk assessment.
As the two other representative constituents do not fit completely in the applicability domain of the model, the Log Pow predictions of those compounds is not valid and can not be used for classification and risk assessment.
But as the main differences compared to the first compound are a higher molecular weight and a higher number of non-polar, aliphatic CH2 -groups, presumably leading to a higher Log Pow, a range of the complete substance can be estimated based on the valid prediction of the first compound:
Log Pow (estimated) > 5.62
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.
