1,3,5-Naphthalenetrisulfonic acid, 7-[2-[2-[2-[5-cyano-4-methyl-2,6-bis[(4-sulfophenyl)amino]-3-pyridinyl]diazenyl]-4-(2-naphthalenyl)-5-thiazolyl]diazenyl]-, lithium sodium salt (1:?:?)

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

Testing was conducted between 1st September to 10th October 2005

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:

2005

Report date:

2005

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: 92/69/EEC, A8 (shake-flask method)

GLP compliance:

yes

Type of method:

shake-flask method to: flask method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

-

EC Number:

471-980-9

EC Name:

-

Cas Number:

1016986-95-0

Molecular formula:

Hill formula: C42 H24 Lim N9 Nan O15 S6 m+n=5 3=

IUPAC Name:

7-{2-[2-(2-{5-cyano-4-methyl-2,6-bis[(4-sulfophenyl)amino]pyridin-3-yl}diazen-1-yl)-4-(naphthalen-2-yl)-1,3-thiazol-5-yl]diazen-1-yl}naphthalene-1,3,5-trisulfonic acid trilithium hydride disodium hydride

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Type:

log Pow

Partition coefficient:

< -3.16

Temp.:

22 °C

pH:

7

Any other information on results incl. tables

Results

Preliminary estimate

Approximate solubility in n-octanol: 4.90 x 10 -3 g/l

Approximate solubility in water: >136.300 g/l

Approximate Pow< 1.3 9 x 10-5

Log10 Pow <-4.86

Definitive test

The mean peak areas or absorbances obtained for the standard, stock and sample solutions are shown in the following two tables:

Organic Phase  Solution  Mean Peak Absorbance  Standard 0.503 mg/l  1.437 x 10 -2  Standard 0.509 mg/l  1.457 x 10 -2  Sample 1  8.960 x 10 -2  Sample 2  5.890 x 10 -3  Sample 3  1.414 x 10 -2  Sample 4  1.118 x 10 -2  Sample 5  9.950 x 10 -3  Sample 6  1.257 x 10 -2

Aqueous Phase  Solution  Mean Peak Area  Standard 201 mg/l  1.474 x 10 3  Standard 204 mg/l  1.494 x 10 3  Sample 1  1.528 x 10 3  Sample 2  1.515 x 10 3  Sample 3  1.530 x 10 3  Sample 4  1.467 x 10 3  Sample 5  1.586 x 10 3  Sample 6  1.603 x 10 3  Stock Solution A  1.491 x 10 3  Stock Solution B  1.464 x 10 3

The total weights (mg) and analysed concentration (mgll) of the respective phases are shown in the following table:

Sample Number  Volume of Water Saturated n-octanol (ml)  Volume of n-octanol Stock solution (ml)  Total weight (mg) Oraganic Phase (Analysed Concentration mg/l)  Organic Phase (Weight mg)  Aqueous Phase (Analaysed Concentration mg/l)  Aqueous Phase (weight mg)  Aqueous Phase (pH)   1  440  110  94.8  0.536  0.236  891  98.0  5.5  2  480  120  103  0.352  0.169  884  106  6.7  3  560  70  60.3  0.846  0.474  893  62.5  6.8  4  560  70  60.3  0.669  0.375  856  59.9  6.8  5  560  35  30.2  0.595  0.333  925  32.4  6.8  6  560  35  30.2  0.752  0.421  935  32.7  6.8

pH of n-octanol saturated water: 7.0

pH of stock solution: 7.0

Temperature: 21.6 +/- 0.5°C

The partition coefficient determined for each sample is shown in the following table:

Table 8.5  Sample Number  N-octanol/Water Volume Ratio  Partition Coefficient  Log10 Pow  Mean Partition Coefficient 1 & 2  4:1 6.02 x 10 -4 (1) 3.99 x 10 -4 (2)  -3.22 (1) -3.40 (2)  5.00 x 10 -4 3 & 4  8:1  9.48 x 10 -4 (1) 7.82 x 10 -4 (2)  -3.02 (1)-3.11 (2)  8.65 x 10 -4 5 & 6  16.1  6.44 x 10 -4 (1) 8.05 x 10 -4 (2)  -3.19 (1) -3.09 (2)  7.24 x 10 -4

Mean Pow : 6.96 x 10-4, log10 Pow 3.16 Pow standard deviation : 1.9 1 x 10 -4

Linearities of the detector response with respect to concentration were assessed over the nominal concentration range of 0 to 2 mg/l for the organic phase and 0 to 300 mgll for the aqueous phase.

These were satisfactory with correlation coefficients of 1.000 and 0.999 being obtained.

Discussion

Substances having a log10 Pow of greater than 3 are regarded as having the potential to bioaccumulate in the environment.

It is evident from the information obtained in the hydrolysis test and data relating to the pH of the test material in water that negligible hydrolysis of the sample solutions occurred during the course of the partition coefficient test.

The n-octanol saturated water was adjusted to pH 7. Testing at neutral pH by the flask method is the preferred choice for test materials that are salts.

Applicant's summary and conclusion

Conclusions:

The partition coefficient of the test material has been determined to be 6.96 x l0-4 at 21.6°C +/- 0.5°C. The log10 Pow = - 3.16.

Executive summary:

Introduction:

The study has been conducted according to 92/69/EEC, EC method A8 (shake-flask method)

Results and Conclusions

The partition coefficient of the test material has been determined to be 6.96 x l0-4 at 21.6°C +/- 0.5°C. The log10 Pow = - 3.16.