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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 629-080-0 | CAS number: 161308-34-5
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:
- 16 April 2019 - 24 May 2019
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Version / remarks:
- 04 March 2016
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Version / remarks:
- 27 July 1995
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
- Version / remarks:
- August 1996
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- other: UPLC-MS/MS
- Key result
- Type:
- Pow
- Partition coefficient:
- 0.011
- Temp.:
- 20 °C
- pH:
- 7
- Key result
- Type:
- log Pow
- Partition coefficient:
- -2
- Temp.:
- 20 °C
- pH:
- 7
- Key result
- Type:
- Pow
- Partition coefficient:
- 0.011
- Temp.:
- 20 °C
- pH:
- 13
- Key result
- Type:
- log Pow
- Partition coefficient:
- -2
- Temp.:
- 20 °C
- pH:
- 13
- Details on results:
- The Pow of the test item was calculated to be 2.8 (log Pow 0.5) using the Rekker calculation method.
No pKa value for acidic groups in the molecular structure of the test item in the logarithm range of 1 - 14 were calculated. The pKa values in the logarithm range of 1 - 14 for basic groups in the molecular structure of the test item were calculated to be 11.2 using the Perrin calculation method.
Flask method test:
- Analyzed nominal quantity of test item: 0.242 mg (pH 7 test) and 0.210 (pH 13 test).
- Detailed results and recoveries are shown in the illustration.
- log Pow values were within +/- 0.3 log units.
- Pow and log Pow are given as the mean value of all measurements.
- No test item was detected in the pretreated samples from the blank mixture. The pH of the blank samples was both pH 7.0. - Conclusions:
- The n-octanol - water partition coefficient of the substance at 20°C was determined to be 0.011 (log Pow = -2.0) using the shake flask method (at both pH 7 and pH 13).
- Executive summary:
The n-octanol - water partition coefficient of 4-(cyclohexylamino)butane-1-sulfonic acid was determined according to OECD guideline 107 and GLP principles using the flask method. Based on the Rekker calculation method, the Pow was determined to be 2.8 (log Pow 0.5). The Perrin calculation method was used to calculate pKa values in the logarithm range of 1 -14 for basic molecular groups of the test item (pKa of 11.2). Based on these calculations, the flask method was used for the determination of Pow and log Pow at both pH 7 and pH 13. A validated analytical method was used (UPLC-MS/MS) for quantitative analysis. Results showed a Pow of 0.011 (log Pow -2.0) at 20°C and both pH 7 and pH 13.
Reference
Description of key information
The n-octanol - water partition coefficient of the substance at 20°C and at pH 7 and pH 13 was determined to be 0.011 (log Pow = -2.0) using the shake flask method (OECD 107).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -2
- at the temperature of:
- 20 °C
Additional information
The n-octanol - water partition coefficient of 4-(cyclohexylamino)butane-1-sulfonic acid was determined according to OECD guideline 107 and GLP principles using the flask method. Based on the Rekker calculation method, the Pow was determined to be 2.8 (log Pow 0.5). The Perrin calculation method was used to calculate pKa values in the logarithm range of 1 -14 for basic molecular groups of the test item (pKa of 11.2). Based on these calculations, the flask method was used for the determination of Pow and log Pow at both pH 7 and pH 13. A validated analytical method was used (UPLC-MS/MS) for quantitative analysis. Results showed a Pow of 0.011 (log Pow -2.0) at 20°C and both pH 7 and pH 13.
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.
