Xanthylium, 3,6-bis(diethylamino)-9-[2-(ethoxycarbonyl)phenyl]-, molybdatetungstatephosphate

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

key study

Study period:

03 Apr 2017 to 07 Apr 2017

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

study well documented, meets generally accepted scientific principles, acceptable for assessment

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2017

Report date:

2017

Materials and methods

Test guideline

Qualifier:

equivalent or similar to guideline

Guideline:

other: (EC) No 440/2008 (test methods pursuant to Regulation (EC) No 1907/2006) section A.6 and OECD guideline 105.

Principles of method if other than guideline:

Principle
1-Octanol solubility of a pigment powder is determined by use of the flask method. Pigment
particles are suspended in 1-octanol at a temperature somewhat above the test temperature.
When saturation is achieved, the mixture is cooled down and kept at the test temperature.
The solubility evaluation of the pigment particles is performed by visual observation. The
described test method is based on regulation (EC) No 440/2008 (test methods pursuant to
Regulation (EC) No 1907/2006) section A.6 and OECD guideline 105.

Method
- Prepare a sample solution of 1mg sample / 10 liter 1-octanol in a 10L volumetric flask with
stopper.
- Add a magnetic stirring element to the volumetric flask.
- Place the sample solution on a heating stirring plate and control the temperature to keep
the sample solution at least at 30°C for 72h. Record the temperature.
- After 72h, lower the temperature of the sample solution to 20 ± 0.5°C for at least 24h.
- Visually verify for undissolved particles in the sample solution.
- Filter the sample solution under vacuum over a 0.22μm Stericup-GV PVDF membrane.
- Inspect the filter membrane for pigment particles and document the observations.

Apparatus
- 10L volumetric flasks from Brand, Duran®, Class A
- 1-octanol from Merck (>99%, Merck reference 8.20931.2500)
- Magnetic stirrer with heating plate from IKA, Model C-MAG HS 7
- Analytical balance with reading accuracy of at least ±0.1mg from Mettler Toledo, Model
AE2005, S/N: J62549
- Thermibel P500 temperature sensor S/N: 44301
- 0.22μm PVDF membrane Stericup-GV vacuum filtration units from Millipore
- Vaccuubrand vacuüm system ME4C+2AK, S/N 38438402-384758

GLP compliance:

no

Type of method:

flask method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

Xanthylium, 3,6-bis(diethylamino)-9-[2-(ethoxycarbonyl)phenyl]-, molybdatetungstatephosphate

EC Number:

215-414-9

EC Name:

Xanthylium, 3,6-bis(diethylamino)-9-[2-(ethoxycarbonyl)phenyl]-, molybdatetungstatephosphate

Cas Number:

1326-04-1

IUPAC Name:

Reaction product of 6-(diethylamino)-9-(2-ethoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium chloride with phosphotungstomolybdic acid

Test material form:

solid: nanoform

Details on test material:

Shape
Shape Category: spheroidal
Shape: spherical
Pure Shape:no
Typical Composition: ≤100%
range: >0; ≤100%

Particle size distribution & range
Shape Category: spheroidal
Percentile D10, typical value: 40nm
Percentile D10, range: ≥10; ≤60nm
Percentile D50, typical value: 60nm
Percentile D50, range: ≥40; ≤100nm
Percentile D90, typical value: 90nm
Percentile D90, range: ≥60; ≤150nm
Fraction in size range 1-100nm:≥50; ≤100%

Crystallinity
structure: Amorphous
Pure structure: Yes

Specific Surface Area
Typical specific surface area: ca. 40m2/g
Range: ≥10; ≤200m2/g
Skeletal Density: 2.1 g/cm3

Surface Functionalisation/treatment
surface treatment applied no

Specific details on test material used for the study:

Product code: 0245F
batch: 280PE310516

Study design

Analytical method:

not specified

Results and discussion

Partition coefficient

Key result

Type:

log Pow

Partition coefficient:

1

Temp.:

20 °C

pH:

7

Remarks on result:

other:

Remarks:

N-octanol <0.1 mg/L and water solubility<0.1 mg/L therefore estimate only provided

Details on results:

test item n-octanol solubility is < 0.1 mg/L and water solubility is <0.1 mg/L therefore Log P could not be accurately determined estimate only provided.

Applicant's summary and conclusion

Conclusions:

Test item n-octanol solubility is < 0.1 mg/L and water solubility is <0.1 mg/L therefore Log P could not be accurately determined estimate only provided.