Hydrogen [4-[4-(dimethylamino)-α-(2-hydroxy-3,6-disulphonato-1-naphthyl)benzylidene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium, monosodium salt

Adsorption / desorption

Link to relevant study record(s)

Reference

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

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 Hydrogen [4-[4-(dimethylamino)-α-(2-hydroxy-3,6-disulphonato-1-naphthyl)benzylidene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium, monosodium salt (CASNo. 3087-16-9) using HPLC.

GLP compliance:

no

Type of method:

HPLC estimation method

Media:

soil/sewage sludge

Specific details on test material used for the study:

- Name of test material (as cited in study report): Hydrogen [4-[4-(dimethylamino)-α-(2-hydroxy-3,6-disulphonato-1-naphthyl)benzylidene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium, monosodium salt
- Molecular formula (if other than submission substance): C27H26N2O7S2.Na
- Molecular weight (if other than submission substance): 576.623 g/mol
- Smiles notation (if other than submission substance): 1S/C27H26N2O7S2.Na/c1-28(2)20-9-5-17(6-10-20)25(18-7-11-21(12-8-18)29(3)4)26-23-14-13-22(37(31,32)33)15-19(23)16-24(27(26)30)38(34,35)36;/h5-16H,1-4H3,(H2,31,32,33,34,35,36);/q;+1/p-1
-InChI: c12c(\C(c3ccc(N(C)C)cc3)=C3/C=C\C(=[N+](/C)C)C=C3)c(O)c(S(=O)(=O)[O-])cc1cc(S(=O)(=O)[O-])cc2.[Na+]
- Substance type: Organic

SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material:PB25S

STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material:Ambient Temp (23 to 27 °C) (Keep container tightly closed in a dry & wellventilated place. Store in cool place. Do not expose to air, light & moisture.)
- Stability under test conditions:Stable in recommended storage conditions

Radiolabelling:

not specified

Test temperature:

25°C

Details on study design: HPLC method:

The solutions of the test substance and reference substances were prepared in the mobile phase. 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.
Operating Conditions:
HPLC Model No. : Agilent Technologies,1260 Infinity
Flow Rate : 1.0 mL/min
Column : ZORBAX Eclipse Plus C18, 4.6×100mm, 3.5 μm
Mobile phase : Acetonitrile: water (55:45)
Temperature : 25°C
Detector : Diode Array Detector @210nm
Injector : Autosampler
Injector volume : 10μl
Data Acquisition software : ChemStationOpen lab Control Panel

Details on test conditions:

A test item solution was prepared by accurately weighing 5 mg of test item and diluted with acetonitrile up to 10 ml. Thus, the test solution concentration was 500 mg/l. The pH of test substance was 5.66.

Key result

Type:

log Koc

Value:

0.269 dimensionless

pH:

5.66

Temp.:

25 °C

Remarks on result:

other: reported as 0.269 ± 0.0

Transformation products:

not specified

Test substance Hydrogen [4-[4-(dimethylamino)- α-(2-hydroxy-3,6-disulphonato-1- naphthyl)benzylidene]cyclohexa- 2,5-dien-1- ylidene]dimethylammonium, monosodium salt		K	Log k	Log Koc by Generalized Calibration Graph	Mean of Log Koc ± S.D.
tR1	0.789	-0.1105	-0.9567	0.269	0.269 ± 0.0
tR2	0.789	-0.1105	-0.9567	0.269

Validity criteria fulfilled:

yes

Conclusions:

The Adsorption Coefficient of test substance Hydrogen [4-[4-(dimethylamino)-α-(2-hydroxy-3,6-disulphonato-1-naphthyl)benzylidene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium, monosodium salt (CAS No. 3087-16-9)was determined as per the HPLC method (OECD Guideline-121). The Log Koc value was found to be 0.269 ± 0.0 at at 25°C.

Executive summary:

The adsorption coefficient Koc in soil and in sewage sludge Hydrogen [4-[4-(dimethylamino)-α-(2-hydroxy-3,6-disulphonato-1-naphthyl)benzylidene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium,monosodium salt(CAS No.3087-16-9) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 121 for testing of Chemicals. The reference substances were chosen according to functional group similarity with the test substance and calibration graph prepared. The reference substances were xylene, ethylbenzene, toluene, naphthalene and phenol having Koc value ranging from 1.32 to 2.75. The Log Koc value was found to be 0.269 ± 0.0 at 25°C.

Description of key information

The Adsorption Coefficient of test substance Hydrogen [4-[4-(dimethylamino)-α-(2-hydroxy-3,6-disulphonato-1-naphthyl)benzylidene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium, monosodium salt (CAS No. 3087-16-9)was determined as per the HPLC method (OECD Guideline-121). The Log Koc value was found to be 0.269 ± 0.0 at at 25°C.

Key value for chemical safety assessment

Koc at 20 °C:

1.857

Additional information

The adsorption coefficient Koc in soil and in sewage sludge Hydrogen [4-[4-(dimethylamino)-α-(2-hydroxy-3,6-disulphonato-1-naphthyl)benzylidene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium,monosodium salt(CAS No.3087-16-9) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 121 for testing of Chemicals. The reference substances were chosen according to functional group similarity with the test substance and calibration graph prepared. The reference substances were xylene, ethylbenzene, toluene, naphthalene and phenol having Koc value ranging from 1.32 to 2.75. The Log Koc value was found to be 0.269 ± 0.0 at 25°C.

[LogKoc: 0.269]