Registration Dossier

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:
2015

Materials and methods

Test guideline
Qualifier:
according to
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
Name:
Unnamed
Type:
Constituent
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
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.