3,6-bis(diethylamino)-9-[2-(methoxycarbonyl)phenyl]xanthylium tetrachlorozincate

Adsorption / desorption

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

Justification for type of information:

Experimental test result performed using standard test guidelines

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2018

Report date:

2017

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:

Adsorption coefficient of test chemical 2-Hydroxy-3-(octadecyloxy)propyl stearate; bis{3,6-bis(diethylamino)-9-[2 (methoxycarbonyl)phenyl]xanthenium} tetrachlorozincate(2-) (CAS no. 73398-89-7) was determined by using HPLC method.

GLP compliance:

not specified

Type of method:

HPLC estimation method

Media:

soil/sewage sludge

Test material

Test material information

Constituent 1

Reference substance name:

2-Hydroxy-3-(octadecyloxy)propyl stearate

IUPAC Name:

2-Hydroxy-3-(octadecyloxy)propyl stearate

Constituent 2

Reference substance name:

3,6-bis(diethylamino)-9-[2-(methoxycarbonyl)phenyl]xanthylium tetrachlorozincate

EC Number:

277-459-0

EC Name:

3,6-bis(diethylamino)-9-[2-(methoxycarbonyl)phenyl]xanthylium tetrachlorozincate

Cas Number:

73398-89-7

Molecular formula:

C29H33N2O3.1/2Cl4Zn

IUPAC Name:

bis{3,6-bis(diethylamino)-9-[2-(methoxycarbonyl)phenyl]xanthenium} tetrachlorozincate(2-)

Test material form:

solid: particulate/powder

Remarks:

migrated information: powder

Details on test material:

- Name of test material (as cited in study report): 2-Hydroxy-3-(octadecyloxy)propyl stearate
- Molecular formula : C29H33N2O3.1/2Cl4Zn
- Molecular weight : 1122.38 g/mol
- Smiles notation : c1c(N(CC)CC)cc2[o+]c3c(c(c4c(cccc4)C(OC)=O)c2c1)ccc(N(CC)CC)c3.[Zn-2](Cl)(Cl)(Cl)Cl.c1c(N(CC)CC)cc2[o+]c3c(c(c4c(cccc4)C(OC)=O)c2c1)ccc(N(CC)CC)c3
- InChl : 1S/2C29H33N2O3.4ClH.Zn/c2*1-6-30(7-2)20-14-16-24-26(18-20)34-27-19-21(31(8-3)9-4)15-17-25(27)28(24)22-12-10-11-13-23(22)29(32)33-5;;;;;/h2*10-19H,6-9H2,1-5H3;4*1H;/q2*+1;;;;;+2/p-4

Specific details on test material used for the study:

- Name of test material (as cited in study report): 2-Hydroxy-3-(octadecyloxy)propyl stearate
- Molecular formula : C29H33N2O3.1/2Cl4Zn
- Molecular weight : 1122.38 g/mol
- Smiles notation : c1c(N(CC)CC)cc2[o+]c3c(c(c4c(cccc4)C(OC)=O)c2c1)ccc(N(CC)CC)c3.[Zn-2](Cl)(Cl)(Cl)Cl.c1c(N(CC)CC)cc2[o+]c3c(c(c4c(cccc4)C(OC)=O)c2c1)ccc(N(CC)CC)c3
- InChl : 1S/2C29H33N2O3.4ClH.Zn/c2*1-6-30(7-2)20-14-16-24-26(18-20)34-27-19-21(31(8-3)9-4)15-17-25(27)28(24)22-12-10-11-13-23(22)29(32)33-5;;;;;/h2*10-19H,6-9H2,1-5H3;4*1H;/q2*+1;;;;;+2/p-4
- Batch No./ Lot no. : FG/15-16/1988
- Physical Appearance : Dark violet powder

Radiolabelling:

no

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

Results and discussion

Adsorption coefficient

Key result

Sample No.:

#1

Type:

log Koc

Value:

1.943 dimensionless

Temp.:

25 °C

Remarks on result:

other: other details not specified

Results: HPLC method

Details on results (HPLC method):

The Adsorption coefficient (KOC) on soil and on sewage sludge of the test chemical bis{3,6-bis(diethylamino)-9-[2 (methoxycarbonyl)phenyl]xanthenium} tetrachlorozincate(2-) (CAS no. 73398-89-7). was determined to be 1.943 at 25°C

Results: Batch equilibrium or other method

Transformation products:

not specified

Any other information on results incl. tables

Reference substance	Log Koc	Rt1	Rt2	Rt3	Mean Rt ± S.D.	k	Log k
Urea	NA	0.887	0.887	0.888	0.887±0.001	0	0
Benzoic acidmethylester	1.8	2.585	2.61	NA	2.5975±0.018	0.1917	-0.7175
4-methylaniline(p-Tolouidine)	1.9	1.755	1.748	NA	1.7515±0.005	0.9746	-0.0112
N-methylaniline	2.28	2.303	2.294	NA	2.2985±0.006	1.5913	0.2018
Aniline	2.07	1.513	1.495	NA	1.504±0.013	0.6956	-0.1576
Xylene	2.58	6.241	6.232	NA	6.2365±0.006	6.031	0.7804
Ethylbenzene	2.649	6.359	6.355	NA	6.357±0.003	6.1669	0.7901
Toluene	2.369	4.378	4.382	NA	4.38±0.003	3.938	0.5953
Naphthalene	2.75	6.127	6.218	NA	6.1725±0.064	5.9589	0.7752

Test substance 3,6-bis(diethylamino)-9-[2- (methoxycarbonyl)phenyl]xanthylium tetrachlorozincate		K	Log K	Log Koc by Generalized Calibration Graph	Log Koc by Generalized Calibration Graph
Rt1	1.315	0.483	-0.316	1.940	1.943 ±0.003
Rt2	1.322	0.490	-0.309	1.945

Applicant's summary and conclusion

Validity criteria fulfilled:

yes

Conclusions:

The Adsorption Coefficient of test substance bis{3,6-bis(diethylamino)-9-[2 (methoxycarbonyl)phenyl]xanthenium} tetrachlorozincate(2-) (CAS no. 73398-89-7) was determined as per the HPLC method (OECD Guideline-121). The Log Koc value was determined to be 1.943 dimensionless at 25°C. Thus based on the result it is concluded that the test substance bis{3,6-bis(diethylamino)-9-[2 (methoxycarbonyl)phenyl]xanthenium} tetrachlorozincate(2-) has a low sorption to soil and sediment and therefore has modrate migration potential to ground water.

Executive summary:

The adsorption coefficient Koc in soil and in sewage sludge of test chemical bis{3,6-bis(diethylamino)-9-[2 (methoxycarbonyl)phenyl]xanthenium} tetrachlorozincate(2-) (CAS no. 73398-89-7) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 121 . The reference substances were chosen according to functional similarity with the test substance and calibration graph prepared.

The reference substances were Benzoic acid methylester, 4- methylaniline(p-Tolouidine), N-methylaniline, Aniline, Xylene, Ethylbenzene, Toluene, Naphthalene having Koc value ranging from 1.8 to 2.75.The Log Koc value was determined to be 1.943 dimensionless at 25°C.

 Thus based on the result it is concluded that the test substance bis{3,6-bis(diethylamino)-9-[2 (methoxycarbonyl)phenyl]xanthenium} tetrachlorozincate(2-) (CAS no. 73398-89-7)has a low sorption to soil and sediment and therefore has moderate migration potential to ground water.