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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: - | CAS number: -
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- Between 4 March 2009 and 29 May 2009
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: Recently conducted GLP compliant study using the most recent test methods
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 009
- Report date:
- 2009
Materials and methods
Test guideline
- 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
Test material
- Details on test material:
- - Name of test material (as cited in study report): JKY-214
- Physical state: white solid
- Analytical purity: No information
- Lot/batch No.: Y002E
- Expiration date of the lot/batch: No information
- Stability under test conditions: No information. Assumed stable due to no data to the contrary
- Storage condition of test material: room temperature in the dark
- Other:
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- 3.17
- pH:
- 7
- Details on results:
- The test material had a predicted disociation constant of 7.24 using ACD/I-Lab Web Service (ACD/ pKa 8.03). Therefore, the test was conducted at pH 5.5 to obtain the test material at its fully non-ionised state as specified in the guideline. As the test was conducted at pH 5.5, a correct was made to estimate the Pow at the environmentally relevent pH 7.
Any other information on results incl. tables
Preliminary estimate
The approximate solubility of the test material was determined to be <9.60 mg/l in n-octanol and <10.2 mg/l in water. As the test material is insoluble in both n-octanol and water an estimate of the partition coefficient based on approximate solubilities would be inaccurate and meaningless.
Definitive test
Calibration
The retention times of dead time and retention times, capacity factors and Pow values are shown below
| dead time | retention time (mins) injection 1 | retention time (mins) injection 2 2.342 |
mean retention time (mins) |
| Thiourea | 2.343 | 2.343 | |
| standard | retention time (mins) injection 1 | retention time (mins) injection 2 | mean retention time (mins) | capacity factor (k) | log10 Pow |
| Benzonitrile | 3.123 | 3.122 | 3.123 | 0.333 | 1.6 |
| Benzene | 4.846 | 4.841 | 4.844 | 1.07 | 2.1 |
| Toluene | 6.520 | 6.517 | 6.519 | 1.78 | 2.7 |
| Naphthalene | 8.016 | 8.017 | 8.017 | 2.42 | 3.6 |
| Phenanthrene | 15.356 | 15.351 | 15.354 | 5.55 | 4.5 |
| DDT | 48.657 | 48.668 | 48.663 | 19.8 | 6.5 |
Partition coefficient of sample
The retention times, capacity factors and log Pow values for the test sample were determined to be
| Injection | retention time (mins) | capacity factor | log10 k | log10 Pow |
| 1 | 7.330 | 2.129 | 0.328 | 3.37 |
| 2 | 7.320 | 2.125 | 0.327 | 3.37 |
Mean log10 Pow = 3.37
Correction for pH
The correction for pH was made using the formula Pow = Pow (5.5)/ 1 + 10(pH-pKa)
where Pow = corrected Pow; Pow (5.5) = HPLC estimate Pow; pKa = 7.24; pH = 7
Applicant's summary and conclusion
- Conclusions:
- The partition coefficient of the test sample, corrected to the environmentally relevent pH 7 was determined to be 3.37
- Executive summary:
The partition coefficient has been assessed using the HPLC method according to EU method A8 in compliance with GLP. The test system was calibrated using seven reference reagents of known partition coefficient. Measurements for the test material were recorded in duplicate and the partition coefficient calculated by reference to the calibration curve established from the reference solutions. As the substance was expected to dissociate at pH 7, the test was conducted at pH 5.5 and then corrected to the environmentally relevent pH 7. The partition coefficient was determined to be 3.37 at pH 7
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.
