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Administrative data

Endpoint:
adsorption / desorption: screening
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2018
Report date:
2018

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
OECD Guideline 121 (Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC))
Principles of method if other than guideline:
To determine Adsorption coefficient (KOC) on soil and on sewage sludge of the test chemical Disodium 4,4'-bis[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]stilbene-2,2'-disulphonate (CAS no. 3426-43-5) using HPLC.
GLP compliance:
no
Type of method:
HPLC estimation method
Media:
soil/sewage sludge

Test material

Constituent 1
Details on test material:
Name: disodium 4,4'-bis[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]stilbene-2,2'-disulphonate
SMILES:COc1nc(Nc2ccccc2)nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5ccccc5)nc(OC)n4)cc3S(=O)(=O)O{-}.[Na]{+})c(S(=O)(=O)O{-}.[Na]{+})c2)n1
InChI:1S/C34H30N10O8S2.2Na/c1-51-33-41-29(35-23-9-5-3-6-10-23)39-31(43-33)37-25-17-15-21(27(19-25)53(45,46)47)13-14-22-16-18-26(20-28(22)54(48,49)50)38-32-40-30(42-34(44-32)52-2)36-24-11-7-4-8-12-24;;/h3-20H,1-2H3,(H,45,46,47)(H,48,49,50)(H2,35,37,39,41,43)(H2,36,38,40,42,44);;/q;2*+1/p-2/b14-13+;;
Molecular Weight: 814.769 g/mole
Molecular Formulas: C34H28N10O8S2.2Na
Specific details on test material used for the study:
- Name of test material (IUPAC name): Disodium 4,4'-bis[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]stilbene-2,2'-disulphonate
- Molecular formula: C34H30N10O8S2.2Na
- Molecular weight: 814.769 g/mol
- Smiles : [Na+].[Na+].C(=C\c1c(cc(cc1)Nc1nc(nc(n1)OC)Nc1ccccc1)S(=O)(=O)[O-])\c1c(cc(cc1)Nc1nc(nc(n1)OC)Nc1ccccc1)S(=O)(=O)[O-]
- InChI : 1S/C34H30N10O8S2.2Na/c1-51-33-41-29(35-23-9-5-3-6-10-23)39-31(43-33)37-25-17-15-21(27(19-25)53(45,46)47)13-14-22-16-18-26(20-28(22)54(48,49)50)38-32-40-30(42-34(44-32)52-2)36-24-11-7-4-8-12-24;;/h3-20H,1-2H3,(H,45,46,47)(H,48,49,50)(H2,35,37,39,41,43)(H2,36,38,40,42,44);;/q;2*+1/p-2/b14-13+;;
- Substance Type: Organic
- Physical State: Solid
- Batch No.: 3291/17-18
- Physical Appearance: yellowish green powder
- Stability: Stable in recommended storage conditions
- Storage Conditions: Ambient Temp (23 to 27 °C)
Radiolabelling:
not specified

Study design

Test temperature:
25°C

HPLC method

Details on study design: HPLC method:
HPLC Procedure:
The solutions of the test substance and reference substances were prepared in solvent mentioned in 4.3. Each of the reference substance and test substance were analysed by HPLC at 210 nm. After equilibration of the HPLC system, Urea was injected first, the reference substances were injected in duplicate, followed by the test chemical solution in duplicate. Reference substances were injected again after test sample, no change in retention time of reference substances was observed. Retention time tR were measured, averaged and the decimal logarithms of the capacity factors k were calculated. The graph was plotted between log Koc versus log k(table 3).The linear regression parameter of the relationship log Koc vs log k were also calculated from the data obtained with calibration samples and therewith, log Koc of the test substance was determined from its measured capacity factor.

Operating Conditions:
HPLC Model No. : Agilent Technologies,1260 Infinity
Flow Rate : 1.0ml/min
Column : ZORBAX Eclipse Plus C18, 4.6×100mm, 3.5 μm
Mobile phase : ACN : water (55:45)
Temperature : 25°C
Detector : Diode Array Detector @210nm
Injector : Autosampler
Injector volume : 10μl
Data Acquisition software : ChemStationOpen lab Control Panel

Batch equilibrium or other method

Analytical monitoring:
not specified
Details on sampling:
- Concentrations: 400 mg/l
- Sampling interval: A test item solution was prepared by accurately weighing 4 mg of test item and diluted with Acetonitrile up to 10ml. Thus, the test solution concentration was 400 mg/l. The pH of test substance was 7.1.

Results and discussion

Adsorption coefficient
Key result
Sample No.:
#1
Type:
log Koc
Value:
1.017 dimensionless
pH:
7.1
Temp.:
25 °C
Remarks on result:
other: Log Koc value reported as 1.017± 0.008

Results: HPLC method

Details on results (HPLC method):
The Adsorption coefficient (KOC) on soil and on sewage sludge of the Disodium 4,4'-bis[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]stilbene-2,2'-disulphonate (CAS No. 3426-43-5) was determined to be 1.017±0.008 at 25°C

Results: Batch equilibrium or other method

Transformation products:
not specified

Any other information on results incl. tables

Test substance

K

LogK

Log Koc

by Generalized Calibration

Graph

Mean of Log Koc ± S.D.

tR1

0.827

-0.068

-1.170

1.022

1.017 ± 0.008

tR2

0.829

-0.065

-1.184

1.011

Applicant's summary and conclusion

Validity criteria fulfilled:
yes
Conclusions:
The Adsorption Coefficient of test substance Disodium 4,4'-bis[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]stilbene-2,2'-disulphonate (CAS No. 3426-43-5) was determined as per the HPLC method (OECD Guideline-121). The Log Koc value was determined to be 1.017± 0.008 at 25°C.
Executive summary:

The adsorption coefficient Koc in soil and in sewage sludge of test chemical Disodium 4,4'-bis[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]stilbene-2,2'-disulphonate (CAS No. 3426-43-5) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 121 for testing of Chemicals. The solutions of the test substance and reference substances were prepared in appropriate solvents. A test item solution was prepared by accurately weighing 4 mg of test item and diluted with Acetonitrile up to 10ml. Thus, the test solution concentration was 400 mg/l. The pH of test substance was 7.1. Each of the reference substance and test substance were analysed by HPLC at 210 nm. After equilibration of the HPLC system, Urea was injected first, the reference substances were injected in duplicate, followed by the test chemical solution in duplicate. Reference substances were injected again after test sample, no change in retention time of reference substances was observed. Retention time tR were measured, averaged and the decimal logarithms of the capacity factors k were calculated. The graph was plotted between log Koc versus log k(Annex - 2).The linear regression parameter of the relationship log Koc vs log k were also calculated from the data obtained with calibration samples and therewith, log Koc of the test substance was determined from its measured capacity factor. The reference substances were chosen according to estimated Koc range of the test substance and generalized calibration graph was prepared or chosen according to structural similarity with the test substance and calibration graph prepared. The reference substances were Acetanilide, 4-chloroaniline, 4-methylaniline(p-Tolouidine), N-methylaniline, p-toluamide, Aniline, 2,5 -Dichloroaniline, 4 -nitrophenol, 2 - nitrophenol, 2-nitrobenzamide, 3-nitrobenzamide, Nitrobenzene, 4-Nitrobenzamide, 1-naphtol, Direct Red 81, Benzoic acid methylester, Carbendazim, Benzoic acid phenylester, Xylene, Ethylbenzene, Toluene, Naphthalene, 1,2,3 -trichlorobenzene, Pentachlorophenol, N,N-dimethylbenzamide, 3,5 -dinitrobenzamide, N-methylbenzamide, Benzamide, phenanthrene having Koc value ranging from 1.25 to 4.09. The Log Koc value of test chemical Disodium 4,4'-bis[(4-anilino-6-methoxy-1,3,5-triazin-2 -yl)amino]stilbene-2,2'- disulphonate was determined to be 1.017± 0.008 at 25°C. This log Koc value indicates that the substance Disodium 4,4'-bis[(4 -anilino-6 -methoxy-1,3,5 -triazin-2-yl)amino]stilbene- 2,2'-disulphonate has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.