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Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
1997-01-22 - 1997-01-23
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
1997
Report date:
1997

Materials and methods

Test guidelineopen allclose all
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - HPLC Method)
Deviations:
no
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
4-bromobenzonitrile
EC Number:
210-764-9
EC Name:
4-bromobenzonitrile
Cas Number:
623-00-7
Molecular formula:
C7H4BrN
IUPAC Name:
4-bromobenzonitrile
impurity 1
Chemical structure
Reference substance name:
2-bromobenzonitrile
EC Number:
218-045-1
EC Name:
2-bromobenzonitrile
Cas Number:
2042-37-7
Molecular formula:
C7H4BrN
IUPAC Name:
2-bromobenzonitrile
impurity 2
Chemical structure
Reference substance name:
3-bromobenzonitrile
EC Number:
230-127-9
EC Name:
3-bromobenzonitrile
Cas Number:
6952-59-6
Molecular formula:
C7H4BrN
IUPAC Name:
3-bromobenzonitrile
impurity 3
Chemical structure
Reference substance name:
Benzonitrile
EC Number:
202-855-7
EC Name:
Benzonitrile
Cas Number:
100-47-0
Molecular formula:
C7H5N
IUPAC Name:
benzonitrile
impurity 4
Chemical structure
Reference substance name:
Water
EC Number:
231-791-2
EC Name:
Water
Cas Number:
7732-18-5
Molecular formula:
H2O
IUPAC Name:
Water
Test material form:
solid

Study design

Analytical method:
high-performance liquid chromatography

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
ca. 2.3
Temp.:
22.5 °C
pH:
7

Applicant's summary and conclusion

Conclusions:
Log Pow of 4-Bromobenzonitrile is 2.3
Executive summary:

The determinaiton of the partition coefficient (n-octanol/water) was based o the following guidelines:

OECD Guidelines for the testing of chemicals, Guideline No. 117: "Partition coefficient (n-octanol/water) Hich Performance Liquid Chromatography (HPLC) method" (adopted March 30, 1989).

ECC directive 92/69 ECC, Part A, Methods for the determination of physico-chemical properties, A.8: "Partition coefficient", ECC Publication no. L383, December 1992.

The HPLC method was chosen for the determination of the partitioncoefficient (n-octanol/water) of 4 -Bromobenzonitrile. In the HPLC chromatograms of 4 -Bromobenzonitrile using spectrophotometric detection at 210 nm, 1 test substance peak was observed and therefore 1 POW value was determined: 1.9 x 102 (log POW = 2.3).

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