Registration Dossier

Administrative data

Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Study period:
2016
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: well performed calculation based on reliable data

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2016
Report date:
2016

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: calculation
Principles of method if other than guideline:
Due to the very low solubilities in water and n-octanol of the substance the direct determination of the Partition Coefficient is not possible or leads to wrong results. Therefore a calculation of this endpoint is performed using the individual solubilities in water and n-octanol as described in the chapters 4.8 and 4.9
GLP compliance:
no
Type of method:
other: calculation
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
Hydrogen hydroxy[2-hydroxy-3-[(2-hydroxy-3-nitrobenzylidene)amino]-5-nitrobenzenesulphonato(3-)]chromate(1-), compound with 3-[(2-ethylhexyl)oxy]propylamine (1:1)
EC Number:
287-267-9
EC Name:
Hydrogen hydroxy[2-hydroxy-3-[(2-hydroxy-3-nitrobenzylidene)amino]-5-nitrobenzenesulphonato(3-)]chromate(1-), compound with 3-[(2-ethylhexyl)oxy]propylamine (1:1)
Cas Number:
85455-32-9
Molecular formula:
C13H7CrN3O10S.C11H25NO.H
IUPAC Name:
3-[(2-ethylhexyl)oxy]propan-1-aminium 1-hydroxy-4,13-dinitro-2,17-dioxa-10-aza-1-chromatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-3(8),4,6,11,13,15-hexaene-15-sulfonate
Details on test material:
purity 94.3 %

Study design

Analytical method:
other: The analytical methods for the underlying data are given in section 4.8 and 4.9

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
1.6
Temp.:
23 °C
pH:
ca. 7
Remarks on result:
other: calculated from the individual solubilities in water and n-octanol

Any other information on results incl. tables

At room temperature (23-24 °C), the solubility in octanol was determined to be 551 mg/L (section 4.9) and the solubility in water was determined to be 14 mg/L (section 4.8), With the equation given below, the following values were calculated:

Pow = Solubility in octanol / solubility in water = 551 mg/L / 14 mg/L

Pow = 39.6

log Pow = 1.6

Applicant's summary and conclusion

Conclusions:
The test substance has a log Pow of 1.6 at23°C.
Executive summary:

The log Pow of the test substance was calculated from the individual solubilities in water (14 mg/L) and in octanol (551 mg/L). The log Pow at 23. °C is 1.6.