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EC number: 600-548-6 | CAS number: 1042662-40-7
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:
- Experimental starting date: 04 October 2017. Experimental completion date: 07 November 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Identification: 2,2'-[propane-1,3-diylbis(oxy)]bis(3",5,5"-tri-tert-butyl-5'-methyl-1,1':3',1"-terphenyl-2’-ol)
Appearance/physical state: white powder
Batch: 1502501005
Purity: 98.1%
Expiry date: 01 February 2025
Storage conditions: room temperature, in the dark - Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- > 6.5
- Temp.:
- 30 °C
- pH:
- ca. 7
- Details on results:
- Preliminary Estimate
The log10 Pow was calculated to be 22.9
Discussion
No additional manipulation of the mobile phase pH was necessary to ensure that the test item was tested in its unionized form. As the dissociation constants of the alcohol functional groups were estimated to be ≥9.4 (Advanced Chemistry Development, Inc., Toronto, Canada, ACD pKa, algorithm version v12.1.0.50374), the test item would be unionized at an approximately neutral pH. - Conclusions:
- The partition coefficient of the test item has been determined to be greater than 3.16 x 10^6, log10 Pow >6.50.
- Executive summary:
Partition Coefficient (n-octanol/water). Greater than 3.16 x 10^6, log10 Pow >6.50, determined using an HPLC method 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.
Reference
Definitive Test
Calibration
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 the following tables:
Dead time |
Retention Time (mins) |
Mean retention time (mins) |
|
Injection 1 |
Injection 2 |
||
Thiourea |
0.725 |
0.718 |
0.722 |
Standard |
Retention time (mins) |
Capacity factor (k') |
Log10k' |
Log10Pow |
||
Injection 1 |
Injection 2 |
Mean |
||||
Benzene |
1.053 |
1.026 |
1.040 |
0.441 |
-0.356 |
2.1 |
Toluene |
1.032 |
1.303 |
1.312 |
0.818 |
-8.74 x 10-2 |
2.7 |
Naphthalene |
1.524 |
1.528 |
1.526 |
1.115 |
4.73 x 10-2 |
3.6 |
Phenanthrene |
2.538 |
2.496 |
2.517 |
2.489 |
0.396 |
4.5 |
Triphenylamine |
5.565 |
5.512 |
5.539 |
6.676 |
0.825 |
5.7 |
DDT |
7.591 |
7.487 |
7.539 |
9.449 |
0.975 |
6.5 |
Partition coefficient of sample
The retention times, capacity factor and log10 Pow value determined for the sample are shown in the following table:
Injection |
Retention time (mins) |
Capacity factor (k') |
Log10k' |
Log10Pow |
1 |
17.103 |
>22.70 |
>1.36 |
>6.50 |
2 |
17.140 |
>22.76 |
>1.36 |
>6.50 |
Overall log10 Pow: >6.50
Partition coefficient: >3.16 x 10^6
Description of key information
The partition coefficient of the test item has been determined to be greater than 3.16 x 10^6, log10 Pow >6.50.
Key value for chemical safety assessment
Additional information
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.
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