Registration Dossier

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2018-03-12 - 2018-03-16
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2018

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
GLP compliance:
yes
Type of method:
flask method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
[8,20-dihydro-8,20-diphenyl-5,24:12,17-diimino-7,10:22,19-dinitrilodibenz[f,p][1,2,4,9,11,12,14,19]octaazacycloicosinato(2-)-N25,N26,N27,N28]iron
EC Number:
256-526-8
EC Name:
[8,20-dihydro-8,20-diphenyl-5,24:12,17-diimino-7,10:22,19-dinitrilodibenz[f,p][1,2,4,9,11,12,14,19]octaazacycloicosinato(2-)-N25,N26,N27,N28]iron
Cas Number:
50293-39-5
Molecular formula:
C32H18FeN12
IUPAC Name:
[8,20-dihydro-8,20-diphenyl-5,24:12,17-diimino-7,10:22,19-dinitrilodibenz[f,p][1,2,4,9,11,12,14,19]octaazacycloicosinato(2-)-N25,N26,N27,N28]iron
Test material form:
solid
Remarks:
dark brown
Specific details on test material used for the study:
SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: sponsor

STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: Refrigerated (5 ± 3°C)

Study design

Analytical method:
high-performance liquid chromatography

Results and discussion

Partition coefficientopen allclose all
Key result
Type:
log Pow
Partition coefficient:
2.88
Temp.:
23 °C
pH:
>= 3 - <= 3.2
Type:
Pow
Partition coefficient:
753.7
Temp.:
23 °C
pH:
>= 3 - <= 3.2

Applicant's summary and conclusion

Conclusions:
The study was performed according to OECD TG 107 under GLP on the substance to be registered itself, the test procedure is well documented and therefore reliability of Klimisch 1 has been assigned. OECD 107 states that the six determined log Pow values should fall within a range of ± 0.3 units. This criterion is fulfilled, and the partition coefficient can be reported as total average over six independent determinations:
Pow = 753.7 (standard deviation 178.3)
log Pow = 2.88
The pH value of the aqueous buffer phases varied between 3.0 and 3.2. The partition coefficient was determined at 23 °C.
Executive summary:

The partition coefficient of the test item was determined according to OECD Guideline for the testing of chemicals 107 under GLP, shake flask method.

Results:

Pow = 753.7 (standard deviation 178.3)

logPow = 2.88

The pH value of the aqueous buffer phases varied between 3.0 and 3.2. The partition coefficient was determined at 23 °C.