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REACH

1-3 dihydroxy-2,4bis-(4-(2-sulfooxyethanesulfonyl)-phenylazo) benzene disodium salt

EC number: 937-924-7 | CAS number: -

Life Cycle description
Uses advised against

Physical & Chemical properties

Partition coefficient

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Administrative data

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2018

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)

Version / remarks:

The study is conducted in accordance with the following guidelines:
• OECD Guidelines for the Testing of Chemicals, Method No. 117, adopted 13. April 2004: “Partition Coefficient (n-octanol/water), High Performance Liquid Chromatog-raphy (HPLC) Method“
• Council Regulation (EC) No 440/2008 of 30. May 2008, published 31. May 2008, Method A.8 “Partition Coefficient“
• Commission Regulation (EU) 2016/266 of adopted 7 December 2015 amending Regu-lation EC No. 440/2008, Method A.24 “Partition Coefficient (N-OCTANOL/WATER), HIGH PERFORMANCELIQUID CHROMATOGRAPHY (HPLC) METHOD

Deviations:

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - HPLC Method)

Deviations:

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

>= 0.3 - < 1.43

Temp.:

25 °C

pH:

>= 5 - <= 6

1.1.1 Calculated Values

The calculated values are presented in the following table:

Table9.2‑b Capacity Factor, log Capacity Factor, log_OW

Peak	Measurement No.	k	log k	log P_OW
1	1	-0.1083	n.c.*	n.c.*
	2	-0.0968	n.c.*	n.c.*
	3	-0.0968	n.c.*	n.c.*
	Mean		n.c.*	n.c.*
	Standard Deviation		n.c.*	n.c.*
2	1	0.1103	-0.9574	-0.744
	2	0.0931	-1.0313	-0.917
	3	0.0815	-1.0886	-1.050
	Mean			-0.904
	Standard Deviation			0.153
3	1	0.9444	-0.0248	1.431
	2	0.9386	-0.0275	1.424
	3	0.9386	-0.0275	1.424
	Mean			1.426
	Standard Deviation			0.004
4	1	1.7382	0.2401	2.048
	2	1.7210	0.2358	2.038
	3	1.7152	0.2343	2.035
	Mean			2.041
	Standard Deviation			0.007
5	1	3.5847	0.5545	2.782
	2	3.5214	0.5467	2.764
	3	3.4812	0.5417	2.752
	Mean			2.766
	Standard Deviation			0.015

*not calculable, because k is negative. The retention time of peak 1 is lower than the retention time of thiourea, which was used for the determination of the dead time of the method

log P_OWwas calculated from the capacity factor as follows:

log P_OW= (log k + 0.6382) / 0.4288

Conclusions:

Variations in the retention times of reference items and test item are very small. Therefore a stable configuration of the HPLC-column can be assumed.
The correlation log k/Log POW is acceptable: the coefficient of determination r2 was calcu-lated with 0.9616. This value was considered as sufficiently high to use the calibration function for the determination of the log POW of the test item Blendazol Orange Blendwell.
The log POW of peak 1 was not calculable, because the retention time lay below the retention time of thiourea. As the calculated log POW of peak 2 lay below the lowest log POW of the reference items (2-Butanone with log POW 0.3), the log POW of this peak is stat-ed as < 0.3. The log POW of peaks 3 to 5 lay in the range of the reference items.
The log POW of Blendazol Orange Blendwell is stated as < 0.3 – 2.77 (mean) therefore.
No observations were made which might cause doubts concerning the validity of the study outcome. The log POW of peaks 2 to 5 lay in the range of the reference items

Executive summary:

The partition coefficient was determined using the HPLC method according to the EU A.8 test guideline and using HPLC as the analytical method. The partition coefficient was determined in triplicate, at 25˚C obtaining a value (log Pow)

as < 0.3– 2.77 therefore.

Description of key information

The study was performed using a HPLC with a C18 column. Seven reference items with different retention times and thiourea for the determination of the dead time were used to produce a calibration curve, since retention time on hydrophobic columns and P_OWare correlated. The reference items were chosen on behalf of the pre-test.

One vial was filled with the reference item mix and one vial with the test item solution. The vials were analysed using the HPLC with the program described below. First one injection from the solvent blank methanol/water 65/35 (%v/v) was made. Then three injections were measured from the reference item mix, three injections from the test item and again three injections from the reference item mix.

For each reference item, the capacity factor K was calculated from the retention time of thiourea and the retention time of the respective reference item.

A calibration function (log K versus log P_OW, linear fit) was determined using the literature values for P_OWof the reference items and the retention times in the six determinations.

The test item solution in mobile phase showed a chromatogram with five peaks. Peak 4 and 5 showed a relative area > 5 % each.

With the calibration function log K versus log P_OW, the corresponding log P_OWvalues of the peaks were determined with:

Peak	Mean Area [mAU*min][1]	Relative Area [%]	Mean Retention Time [min]	log P_OW±Standard Deviation
1	13.3187	54.66	1.303	n.c.*
2	5.5644	22.69	1.586	-0.904**
3	4.4508	17.76	2.811	1.426
4	0.3604	1.48	3.947	2.041***
5	0.8365	3.42	6.561	2.766***

* not calculable, because k is negative.
** The retention time of peak 1 is lower than the retention time of thiourea, which was used for the determination of the dead time of the method
*** Minor peak with relative peak area < 5 %

These values are the means ± standard deviations of three independent determinations.

Using the correlation log k / log P_OW, the log P_OWof four components of the test itemBlendazol Orange Blendwell was calculated. The log P_OWof peak 1 was not calculable, because the retention time lay below the retention time of thiourea.As the calculatedlog P_OWof peak 2 lay below the lowestlog P_OWof the reference items (2-Butanone withlog P_OW0.3), thelog P_OWof peaks 1 and 2 is stated as < 0.3.The log P_OWof peaks 3 – 5 lay in the range of the reference items. Peaks 4 and 5 were considered as minor peaks with relative peak area < 5 %.

Thereforethelog P_OWofBlendazol Orange Blendwellis stated as

< 0.3– 1.43

[1]mAU = milli absorbance units

Key value for chemical safety assessment

Log Kow (Log Pow):: 0.3
at the temperature of:: 25 °C

Additional information

1.1 Test Item Blendazol Orange Blendwell

1.1.1 Measurement Data

The retention times of the test item are presented in the following table:

Table9.2‑a Retention Times (RT) Test Item

Measurement	RT 1	RT 2	RT 3	RT 4	RT 5
	min.	min.	min.	min.	min.
Measurement 1	1.292	1.609	2.817	3.967	6.642
Measurement 2	1.309	1.584	2.809	3.942	6.550
Measurement 3	1.309	1.567	2.809	3.934	6.492
Mean	1.303	1.586	2.811	3.947	6.561
Standard Deviation	0.010	0.021	0.005	0.017	0.076

1.1.1 Calculated Values

The calculated values are presented in the following table:

Table9.2‑b Capacity Factor, log Capacity Factor, log_OW

Peak	Measurement No.	k	log k	log P_OW
1	1	-0.1083	n.c.*	n.c.*
	2	-0.0968	n.c.*	n.c.*
	3	-0.0968	n.c.*	n.c.*
	Mean		n.c.*	n.c.*
	Standard Deviation		n.c.*	n.c.*
2	1	0.1103	-0.9574	-0.744
	2	0.0931	-1.0313	-0.917
	3	0.0815	-1.0886	-1.050
	Mean			-0.904
	Standard Deviation			0.153
3	1	0.9444	-0.0248	1.431
	2	0.9386	-0.0275	1.424
	3	0.9386	-0.0275	1.424
	Mean			1.426
	Standard Deviation			0.004
4	1	1.7382	0.2401	2.048
	2	1.7210	0.2358	2.038
	3	1.7152	0.2343	2.035
	Mean			2.041
	Standard Deviation			0.007
5	1	3.5847	0.5545	2.782
	2	3.5214	0.5467	2.764
	3	3.4812	0.5417	2.752
	Mean			2.766
	Standard Deviation			0.015

*not calculable, because k is negative. The retention time of peak 1 is lower than the retention time of thiourea, which was used for the determination of the dead time of the method

log P_OWwas calculated from the capacity factor as follows:

log P_OW= (log k + 0.6382) / 0.4288

1.1.1 Validity

The validity criteria and results are presented in the following table:

Table9.3‑a Validity Criteria and Results

Peak	Parameter	Criterion	Found	Assessment
1	Range (Max – Min. log P_OW)	< 0.1	n.c.*	n.c.*
1	Value within Range of Reference Items	0.30 - 3.60	n.c.*	n.c.*
2	Range (Max – Min. log P_OW)	< 0.1	0.306	not valid
2	Value within Range of Reference Items	0.30 - 3.60	-0.904	not valid**
3	Range (Max – Min. log P_OW)	< 0.1	0.006	valid
3	Value within Range of Reference Items	0.30 - 3.60	1.426	valid
4	Range (Max – Min. log P_OW)	< 0.1	0.013	valid
4	Value within Range of Reference Items	0.30 - 3.60	2.041	valid
5	Range (Max – Min. log P_OW)	< 0.1	0.030	valid
5	Value within Range of Reference Items	0.30 - 3.60	2.766	valid

*not calculable, because k is negative. The retention time of peak 1 is lower than the retention time of thiourea, which was used for the determination of the dead time of the method. As the retention time of peak 1 lies below the lowestretention timeof the reference items (2-Butanone withlog P_OW0.3), thelog P_OWof this peak is stated as < 0.3.

** As the calculatedlog P_OWof peak 2 lies below the lowestlog P_OWof the reference items (2-Butanone withlog P_OW0.3), thelog P_OWof this peak is stated as < 0.3.

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