Reaction products of Sodium 1-amino-4-bromo-9,10-dioxoanthracene-2-sulphonate coupled with Aniline, subsequently coupled with p-(1,1-dimethylpropyl)phenol, subsequently coupled with Ethyl benzoylacetate, subsequently coupled with Fuming Sulfuric acid, sodium salts.

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

May from 08th to 10th, 2018

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

test procedure in accordance with generally accepted scientific standards and described in sufficient detail

Qualifier:

according to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

GLP compliance:

yes (incl. QA statement)

Type of method:

flask method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Type:

log Pow

Partition coefficient:

-0.52

Temp.:

20 °C

pH:

ca. 8

Type:

Pow

Partition coefficient:

0.317

Temp.:

20 °C

pH:

ca. 8

Details on results:

Quality criteria were met as values of log Pow derived from individual measurements fell within a range of ± 0.3 log units

Partition coefficient measured for Test Item

Ratio of solvents (n-Octanol : water)	Partition coefficient				pH conditions
	Pow	Mean	Log Pow	Mean	pH	Mean
01:01	0.3998	0.3938	-0.40	-0.40	7.83	7.84
	0.3885		-0.41		7.91
	0.3933		-0.41		7.77
01:02	0.3773	0.3591	-0.42	-0.45	8.27	8.27
	0.3513		-0.45		8.26
	0.3488		-0.46		8.28
02:01	0.2106	0.1976	-0.68	-0.70	7.48	7.5
	0.1901		-0.72		7.51
	0.1921		-0.72		7.50
Mean all±95 % confidence interval	0.3169±0.0701	-	-0.52		-

Results of the determination of the test item concentrations

Ratio of solvents (n-Octanol:water)	Measured concentration of Test Item (µg/ml)		pH	Measured concentration of Test Item (µg/ml)
	In Aqueous phase	Mean		In n-Octanol phase	Mean
01:01	144.64	145.45	7.83	58.54	58.15
	146.25			57.76
	149.53	148.68	7.91	58.04	57.76
	147.82			57.48
	145.26	146.32	7.77	59.14	57.55
	147.39			55.96
Mean	146.82		7.84	57.82
Measured test item µg	1101.11		-	433.63
Total nominal quantity of test item	1487.2 µg
Total quantity of test item	1534.7 µg			Recovery: 103 %
01:02	108.46	110.71	8.27	43.18	41.77
	112.96			40.36
	112.95	114.54	8.26	40.03	40.23
	116.13			40.43
	115.97	114.79	8.28	39.84	40.04
	113.61			40.25
Mean	113.35		8.27	40.68
Measured test item µg	1133.48		-	203.41
Total nominal quantity of test item	1487.2 µg
Total quantity of test item	1336.9 µg			Recovery: 90 %
02:01	206.85	207.11	7.48	44.01	43.63
	207.36			43.25
	213.78	214.01	7.51	40.16	40.67
	214.25			41.19
	207.13	209.50	7.5	39.85	40.25
	211.87			40.65
Mean	210.21		7.5	41.52
Measured test item µg	1051.03		-	415.17
Total nominal quantity of test item	1487.2 µg
Total quantity of test item	1466.2 µg			Recovery: 99 %

Conclusions:

logPow: -0.52 at 20 °C and pH ca 8

Executive summary:

The partition coefficient of the test item was determined using shake-flask method, in accordante with the method and procedures outlined into the OECD guideline 107. The concentration in the aqueous and octanol phases was determined by HPLC-UV/Vis validate method.

The experiments were carried out applying volume ratios and quantities of the test substance depending on expected partition and the LOQ of the analytical method in both phases. The maximum concentration in either phase was less than 0.01 mol/l. Three parallel tests were carried out: in the first, the calculated volume ratio was applied, in the second, this ratio was divided by two and in the third, this ratio was multiplied by two.

Three replicate samples were prepared at all solvent ratios. The separation of the two phases was achieved by centrifugation at 20 °C and the pH of aqueous phases was measured.

The partition coefficient (Pow) of test item was determined to be 0.3169 ± 0.0701 (95 % confidence interval) at 20 °C and pH ca. 8, which corresponds to log Pow of -0.52 using the shake flask method.

Quality criteria were met as values of log Pow derived from individual measurements fell within a range of ± 0.3 log units.

Conclusion

logPow: -0.52 at 20 °C and pH ca 8

Description of key information

logPow: -0.52 at 20 °C and pH ca 8

Key value for chemical safety assessment

Log Kow (Log Pow):

-0.52

at the temperature of:

20 °C

Additional information

OECD 107 - shake flask method