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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 642-783-7 | CAS number: 75279-53-7
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 30-31 July 2015
- Reliability:
- 1 (reliable without restriction)
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 015
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- GLP compliance:
- yes
- Remarks:
- see report
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 2-(4-chloro-2-fluorophenyl)acetonitrile
- EC Number:
- 642-783-7
- Cas Number:
- 75279-53-7
- Molecular formula:
- C8 H5 Cl F N
- IUPAC Name:
- 2-(4-chloro-2-fluorophenyl)acetonitrile
- Test material form:
- other: solid
- Details on test material:
- Roche number : RO0401413-000
BMG sample : M1506-07000-01
Chemical name : 4-chloro-2-fluorophenylacetonitrile
Lot number : 280001T01O
Purity : 100,0 % (m/m)
Molecular formula : C8H5ClFN
Molecular mass : 169,6 g/mol
Physical form : solid
Storage : at room temperature, protected from light
Stability : stable under storage conditions
Expiry date : 31 december 2015
Constituent 1
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- ca. 2.34
- Temp.:
- 25 °C
- pH:
- ca. 7
Applicant's summary and conclusion
- Executive summary:
The log Pow of PAC-Nitrile (CAS Nr. 75279-53-7) was determined by regression analysis based on the log Pow values of reference items and their respective retention times as determined by HPLC analysis in the environmentally relevant, neutral pH range.
The following reference items were used: Aniline, Benzonitrile, Nitrobenzene, Benzophenone, Naphthalene and Benzylbenzoate. The dead time of the HPLC system was determined with Thiourea. This set of reference items yielded a calibration with log Pow values ranging from 0.9 to 4.0 and retention times ranging from 2.02 min to 5.65 min. The dead time of the HPLC system was 1.42 min.
Two determinations of the log Pow value of PAC-Nitrile were conducted: first, by injecting each reference item and the test item separately; secondly, by injecting all of them together.
The log Pow value for PAC-Nitrile in the neutral pH range was determined to be 2.34 (95% confidence limits: 2.26–2.43) in the single injection run and 2.34 (95% confidence limits: 2.26–2.42) in the mixed injection run.
The determination is valid since the value of log Pow derived from these two repeated measurements falls within ±0.1 log units.
Consequently, the log Pow value of PAC-Nitrile, calculated as the mean of both determinations, is 2.34 (95% confidence limits: 2.26–2.43) in the neutral pH range.
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.
