Registration Dossier

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
June to October 2019
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2020
Report date:
2020

Materials and methods

Test guidelineopen allclose all
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - HPLC Method)
Version / remarks:
version May 2008
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
version April 2004
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
Cyclopentadiene
EC Number:
208-835-4
EC Name:
Cyclopentadiene
Cas Number:
542-92-7
Molecular formula:
C5H6
IUPAC Name:
cyclopenta-1,3-diene
Constituent 2
Chemical structure
Reference substance name:
4-vinylcyclohexene
EC Number:
202-848-9
EC Name:
4-vinylcyclohexene
Cas Number:
100-40-3
Molecular formula:
C8H12
IUPAC Name:
4-vinylcyclohexene
Constituent 3
Chemical structure
Reference substance name:
5-ethylidene-8,9,10-trinorborn-2-ene
EC Number:
240-347-7
EC Name:
5-ethylidene-8,9,10-trinorborn-2-ene
Cas Number:
16219-75-3
Molecular formula:
C9H12
IUPAC Name:
5-ethylidenebicyclo[2.2.1]hept-2-ene
Constituent 4
Chemical structure
Reference substance name:
Cycloocta-1,5-diene
EC Number:
203-907-1
EC Name:
Cycloocta-1,5-diene
Cas Number:
111-78-4
Molecular formula:
C8H12
IUPAC Name:
cycloocta-1,5-diene
Constituent 5
Chemical structure
Reference substance name:
3a,4,7,7a-tetrahydro-1H-indene
EC Number:
221-260-3
EC Name:
3a,4,7,7a-tetrahydro-1H-indene
Cas Number:
3048-65-5
Molecular formula:
C9H12
IUPAC Name:
3a,4,7,7a-tetrahydro-1H-indene
Constituent 6
Chemical structure
Reference substance name:
5-methylbicyclo[2.2.1]hept-2-ene
EC Number:
212-509-7
EC Name:
5-methylbicyclo[2.2.1]hept-2-ene
Cas Number:
822-96-8
Molecular formula:
C8H12
IUPAC Name:
5-methylbicyclo[2.2.1]hept-2-ene
Constituent 7
Chemical structure
Reference substance name:
3a,4,7,7a-tetrahydro-4,7-methanoindene
EC Number:
201-052-9
EC Name:
3a,4,7,7a-tetrahydro-4,7-methanoindene
Cas Number:
77-73-6
Molecular formula:
C10H12
IUPAC Name:
3a,4,7,7a-tetrahydro-4,7-methanoindene,
Constituent 8
Chemical structure
Reference substance name:
3a,4,7,7a-tetrahydro-4-methyl-1H-indene
EC Number:
231-021-5
EC Name:
3a,4,7,7a-tetrahydro-4-methyl-1H-indene
Cas Number:
7413-02-7
Molecular formula:
C10H14
IUPAC Name:
4-methyl-3a,4,7,7a-tetrahydro-1H-indene
Constituent 9
Chemical structure
Reference substance name:
Combination of: 6-(cyclohex-3-en-1-yl)bicyclo[2.2.1]hept-2-ene 2-vinyl-1,2,3,4,4a,5,8,8a-octahydro-1,4-methanonaphthalene 6-vinyl-1,4,4a,5,6,7,8,8a-octahydro-1,4-methanonaphthalene 2-vinyl-1,2,3,4,4a,5,8,8a-octahydro-1,4:5,8-dimethanonaphthalene 2,2'-bi(bicyclo[2.2.1]heptane-5,5'-diene) 3a,4,4a,5,8,8a,9,9a-octahydro-1H-5,8-methanocyclopenta[b]naphthalene 4,4a,4b,5,8,8a,9,9a-octahydro-1H-1,4-methanofluorene
Molecular formula:
C13H18 to C14H18
IUPAC Name:
Combination of: 6-(cyclohex-3-en-1-yl)bicyclo[2.2.1]hept-2-ene 2-vinyl-1,2,3,4,4a,5,8,8a-octahydro-1,4-methanonaphthalene 6-vinyl-1,4,4a,5,6,7,8,8a-octahydro-1,4-methanonaphthalene 2-vinyl-1,2,3,4,4a,5,8,8a-octahydro-1,4:5,8-dimethanonaphthalene 2,2'-bi(bicyclo[2.2.1]heptane-5,5'-diene) 3a,4,4a,5,8,8a,9,9a-octahydro-1H-5,8-methanocyclopenta[b]naphthalene 4,4a,4b,5,8,8a,9,9a-octahydro-1H-1,4-methanofluorene
Constituent 10
Chemical structure
Reference substance name:
4,4a,4b,5,8,8a,9,9a-octahydro-1H-1,4-methanofluorene OR 4,4a,4b,5,8,8a,9,9a-octahydro-1H-1,4:5,8-dimethanofluorene
Molecular formula:
C14H18 to C15H18
IUPAC Name:
4,4a,4b,5,8,8a,9,9a-octahydro-1H-1,4-methanofluorene OR 4,4a,4b,5,8,8a,9,9a-octahydro-1H-1,4:5,8-dimethanofluorene
Test material form:
liquid
Details on test material:
Pale yellow liquid. Batch no: 776859. Storage room temperature in the dark.

Study design

Analytical method:
high-performance liquid chromatography

Results and discussion

Partition coefficientopen allclose all
Type:
log Pow
Partition coefficient:
>= 0.3 - <= 6.5
Temp.:
30 °C
pH:
ca. 7.4
Remarks on result:
other: range for whole composition
Type:
log Pow
Partition coefficient:
>= 4.2 - <= 5.6
Temp.:
30 °C
pH:
ca. 7.4
Remarks on result:
other: range for middle 80% of composition
Details on results:
More than 20 peaks were observed in the chromatograms. The first peak had a logPow of <0.3 whiilst the last had a logPow>6.5. The middle 80% (10-90%) eluted with an indicated LogPow range of 4.2 to 5.6. The largest peak accounted for 60% of the composition (likely to be BCND) and this had a logPow of 4.4. ~95% of the components in the composition had a logPow>=3.

Applicant's summary and conclusion

Executive summary:

In a guideline and GLP study, the partition coefficient of the UVCB substance THI-RF60 was, as expected, found to vary over quite a wide range. The overall range of the logPow of the components present was from <0.3 to >6.5. 96% of the components showed a logPow >=3 and the middle 80% of the composition consistent of components with logPow values in the range >=4.2 to <=5.6.