Benzene-1,4-diammonium sulphate

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

Justification for type of information:

Experimental result using OECD guidelines.

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 Benzene-1,4-diammonium sulphate (CAS No. 16245-77-5) 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 : Benzene-1,4-diammonium sulphate- Molecular formula : C6H8N2.H2O4S- Molecular weight : 206.221 g/mol- Smiles notation : S(=O)(=O)(O)O.c1(ccc(cc1)N)N- InChI: 1S/C6H8N2.H2O4S/c7-5-1-2-6(8)4-3-5;1-5(2,3)4/h1-4H,7-8H2;(H2,1,2,3,4)- Substance type: Organic - Physical state: Solid

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 InfinityFlow Rate : 1.0 mL/minColumn : ZORBAX Eclipse Plus C18, 4.6×100mm, 3.5 μmMobile phase : Methanol: water (55:45)Temperature : 25°CDetector : Diode Array Detector @210nmInjector : AutosamplerInjector volume : 10μlData Acquisition software : ChemStationOpen lab Control Panel

Details on test conditions:

A test item solution was prepared by accurately weighing 4 mg of test item and diluted with methanol: water (2:3) up to 25 ml. Thus, the test solution concentration was 160 mg/l. The pH of test substance was 3.28.

Key result

Type:

log Koc

Value:

1.082 dimensionless

pH:

3.28

Temp.:

25 °C

Remarks on result:

other: reported as 1.0818 ± 0.0061

Transformation products:

not specified

Table 1

Reference substance	Log Koc	Rt1	Rt2	Rt3	Mean Rt ± S.D.	k	Log k
Urea	NA	0.968	0.968	NA	0.968±0.0	0	0
4-chloroaniline	1.96	2.572	2.57	NA	2.571±0.0014	1.656	0.2191
4-Nitrobenzamide	1.43	1.519	1.519	NA	1.519±0.0	0.569	-0.2449
N,Ndimethylbenzamide	1.52	1.717	1.719	NA	1.718±0.0014	0.774	-0.1113
N-methylbenzamide	1.3	1.472	1.47	NA	1.471±0.0014	0.519	-0.2848
Benzamide	1.239	1.333	1.334	NA	1.3335±0.0007	0.3775	-0.4231

Test substance Benzene-1,4-diammonium sulphate		K	Log k	Log Koc by Generalized Calibration Graph	Mean of Log Koc ± S.D.
tR1	1.261	0.3027	-0.5190	1.0861	1.0818 ± 0.0061
tR2	1.256	0.2975	-0.5265	1.0774

Validity criteria fulfilled:

yes

Conclusions:

The Adsorption Coefficient of test substance Benzene-1,4-diammonium sulphate (CAS No. 16245-77-5) was determined as per the HPLC method (OECD Guideline-121). The Log Koc value was determined to be 1.0818 ± 0.0061 at 25°C.

Executive summary:

 The adsorption coefficient Koc in soil and in sewage sludge Benzene-1,4-diammonium sulphate (CAS No.16245-77-5) was determined by the Reverse Phase High Performance Liquid Chromatography 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 was prepared. The reference substances were 4-chloroaniline, 4-Nitrobenzamide, N,N-dimethylbenzamide, N-methylbenzamide and Benzamide having Koc value ranging from 1.239 to 1.96. The Log Koc value was determined to be 1.0818 ±0.0061 at 25°C.

On the basis of this log Koc value it is concluded that test chemical Benzene-1,4-diammonium sulphate (CAS No.16245-77-5) has negligible sorption to soil and sediments and therefore has rapid migration potential to ground water.

Description of key information

The adsorption coefficient Koc in soil and in sewage sludge Benzene-1,4-diammonium sulphate (CAS No.16245-77-5) was determined by the Reverse Phase High Performance Liquid Chromatography 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 was prepared. The reference substances were 4-chloroaniline, 4-Nitrobenzamide, N,N-dimethylbenzamide, N-methylbenzamide and Benzamide having Koc value ranging from 1.239 to 1.96. The Log Koc value was determined to be 1.0818 ±0.0061 at 25°C.

On the basis of this log Koc value it is concluded that test chemical Benzene-1,4-diammonium sulphate (CAS No.16245-77-5) has negligible sorption to soil and sediments and therefore has rapid migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:

12.1

Additional information

Three studies including experimental study and predicted data from validated models for adsorption (KOC) endpoint of target chemical Benzene-1,4-diammonium sulphate (CAS no. 16245-77-5) were summarized as follows:

In first study the adsorption coefficient Koc in soil and in sewage sludge of test chemical Benzene-1,4-diammonium sulphate (CAS No.16245-77-5) was determined by the Reverse Phase High Performance Liquid Chromatography 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 was prepared. The reference substances were 4-chloroaniline, 4-Nitrobenzamide, N,N-dimethylbenzamide, N-methylbenzamide and Benzamide having Koc value ranging from 1.239 to 1.96. The Log Koc value was determined to be 1.0818 ±0.0061 at 25°C.

Above result is supported by prediction done by using KOCWIN model (v2.00) of EPI suite in this prediction adsorption coefficient value (Koc value) of test chemical Benzene-1,4-diammonium sulphate was estimated to be Koc 29.26 L/kg (log Koc = 1.46) by means of MCI method at 25 deg.C. This log Koc value indicates that the substance Benzene-1,4-diammonium sulphate has negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.

Further, to corroborate above studies of target chemical the experimental study was reviewed from authoritative database (HSDB), in this study the Koc of test chemical is estimated to be 16.0 dimensionless (log Koc=1.2041)  using log Kow of 0.3 and a recommended regression derived equation. This log Koc value suggests that test chemical is expected to have high mobility in soil.

Thus all available studies for adsorption endpoint gives the common conclusion that the test substance Benzene-1,4-diammonium sulphate (CAS no. 16245-77-5) is expected to have negligible sorption to soil and sediments and therefore has high migration potential to ground water.

[LogKoc: 1.0818]