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Diss Factsheets

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
Study Test Phase 2013-10-28 to 2014-01-06. Study report complete 2014-05-23.
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: Meets the criteria for classification as Reliable without restriction according to Klimisch et al (1997).

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2014
Report date:
2013

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:
shake-flask method to: flask method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
-
EC Number:
450-650-8
EC Name:
-
Cas Number:
51762-67-5
Molecular formula:
C8H3N3O2
IUPAC Name:
3-nitrobenzene-1,2-dicarbonitrile
Test material form:
solid: particulate/powder
Remarks:
migrated information: powder

Study design

Analytical method:
high-performance liquid chromatography

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
0.3
Temp.:
25 °C

Any other information on results incl. tables

The standards used for the quantification of the Test Item in the filtrates showed satisfactory agreement through the run and between them for both sets of data. The % RSD of the area of 5 injections of Standard 1A was within the 5% acceptance criteria. The % RSD of the retention time of the 5 injections of Standard 1 A was also within the 1% acceptance criteria, therefore confirming the suitability of the method.

No peaks at or around the retention time of the Test Item were detected in the blanks, therefore the selectivity of the method was satisfactory.

The levels of the Test Item in the first dilution of the filtrates, (a), was outside of the calibration range, therefore these results were not acceptable for the quantification of the Test Item.

The results obtained for the second dilution of the filtrate, (b), were within the calibration range, therefore these results were used for the quantification of the Test Item.

Variability in the octanol solubility results were observed; therefore the calculated Log P was determined as follows for each individual test:

Log P = Log Concentration in octanol phase/ Concentration in water phase

For the concentration in water phase, the mean result from the water solubility test was used for the calculations, 200 mg/1.

Therefore:

Calculated Log P for Test 1 = 0.21 at 25.0°C ± 1 ºC

Calculated Log P for Test 2 = 0.36 at 25.0°C ± 1 ºC

Mean calculated Log P = 0.3 at 25.0°C ± 1 ºC

The individual calculated Log P are within ± 0.3 log units of the average calculated Log P, therefore the results are satisfactory.

Applicant's summary and conclusion

Conclusions:
The calculated Log P of the test material was determined to be 0.3 at 25.0 ºC +/- 1ºC.
Executive summary:

Introduction

This study was undertaken to determine the partition coefficient of the test material. The study was designed to be compatible with OECD Guideline 107.

Results & Conclusions

The calculated Log P of the test material was determined to be 0.3 at 25.0 ºC +/- 1ºC.