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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 205-086-5 | CAS number: 132-98-9
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:
- 2019
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Version / remarks:
- Official Journal of the European Union L 142 of 31 May 2008
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
- 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:
- Name: Pen V Potassium
Lot No.: B519322
Appearance:white, solid powder
Expiry date: 30 April 2024 - Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. -2.5
- Temp.:
- 20 °C
- pH:
- ca. 7.4
- Key result
- Type:
- Pow
- Partition coefficient:
- ca. 0.003 - <= 0.004
- Temp.:
- 25 °C
- pH:
- ca. 7.4
- Conclusions:
- The partition coefficient (Pow) of Pen V Potassium in n-octanol - water was determined to be 0.0033 ± 0.0008 (95 % confidence interval) at 20°C and pH ~7.4, which corresponds to log Pow of -2.50 using the shake flask method.
- Executive summary:
The partition coefficient Pow was determined based on a calibration curve using seven reference items.
Calculated partition coefficient (Pow) and log Pow
Ratio of solvents
(n-octanol : Water)Partition coefficient
Log Partition coefficient
pH conditions
10:1 0.0031 0.0030 - 2.51 - 2.52 7.42 0.0031 - 2.51 0.0030 - 2.52 5:1 0.0048 0.0047 - 2.32 - 2.33 7.30 0.0048 - 2.32 0.0045 - 2.35 20:1 0.0022 0.0023 - 2.66 - 2.65 7.50 0.0024 - 2.62 0.0022 - 2.65 Mean all with 95% confidence interval 0.0033 ± 0.0008 - - - 2.50 In conclusion, the partition coefficient (Pow) of Pen V Potassium in n-octanol - water was determined to be 0.0033 ± 0.0008 (95 % confidence interval) at 20 °C and pH ~7.4, which corresponds to log Pow of -2.50 using the shake flask method.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 2021
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The partition coefficient log Pow of the test substance was estimated by an Atom/Fragment Contribution Method using the software KOWWIN Version v1.68, contained in the EPI Suite v4.1 programme of the U.S. Environmental Protection Agency.
- GLP compliance:
- no
- Type of method:
- other: calculation
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SMILES used : N12C(=O)C(NC(=O)COc3ccccc3)C1SC(C)(C)C2C(=O)O(K)
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 1.869
- Details on results:
- EPISuite Kowwin v1.68 Estimate
- Conclusions:
- Log Kow (KOWWIN v1.68 estimate) = 1.869
- Executive summary:
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 1.869
Referenceopen allclose all
Description of key information
The partition coefficient (Pow) of Pen V Potassium in n-octanol - water was determined to be 0.0033 ± 0.0008 (95 % confidence interval) at 20 °C and pH ~7.4, which corresponds to log Pow of -2.50 using the shake flask method.
The log Pow is 1.869, when estimated by QSAR.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -2.5
- at the temperature of:
- 20 °C
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.
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.
