Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.

Diss Factsheets

Administrative data

partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
30-31 July 2015
1 (reliable without restriction)

Data source

Reference Type:
study report

Materials and methods

Test guideline
according to guideline
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
GLP compliance:
see report
Type of method:
HPLC method
Partition coefficient type:

Test material

Constituent 1
Chemical structure
Reference substance name:
EC Number:
Cas Number:
Molecular formula:
C8 H5 Cl F N
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

Results and discussion

Partition coefficient
log Pow
Partition coefficient:
ca. 2.34
25 °C
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.