Tetrabutylammonium hydrogen 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

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))

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: N,N,N-tributylbutan-1-aminium hydrogen sulfate
- Molecular formula: C16 H36 N.H O4 S
- Molecular weight: 339.537 g/mol
- Smiles notation: C([N+](CCCC)(CCCC)CCCC)CCC.S([O-])(=O)(=O)O
- InChl: 1S/C16H36N.H2O4S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h5-16H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
- Substance type: Organic
- Physical state: Solid
- Batch No./ Lot no.: L199101607
- Date of expiry: 01-06-21
- Purity: 100.03% (Assay by acidimetry)
- Stability: Stable in recommended storage conditions
- Storage Conditions: Ambient Temp (23 to 27 deg.C) (Keep container tightly closed in a dry & well ventilated place. Store in cool place. Do not expose to air, light & moisture.)

Radiolabelling:

no

Test temperature:

25 deg.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 : 1.0ml/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

Analytical monitoring:

yes

Details on test conditions:

TEST CONDITIONS
- pH:9.1

Type:

log Koc

Value:

3.047 dimensionless

pH:

9.1

Temp.:

25 °C

Remarks on result:

other: Log KOC= 3.0468 ± 0.00057

Test substance 3-methoxyacetophenone		K	Log k	Log Koc by Generalized Calibration Graph	Mean of Log Koc ± S.D.
tR1	5.91	5.662908	0.753039	3.046420	3.0468 ±0.00057
tR2	5.919	5.673055	0.753817	3.047231

Validity criteria fulfilled:

not specified

Conclusions:

The Adsorption Coefficient of test substance Tetrabutylammonium hydrogen sulphate (CAS No. 32503-27-8)was determined as per the HPLC method (OECD Guideline-121). The Log Koc value was found to be 3.0468 ± 0.00057 at 25°C.

Executive summary:

The adsorption coefficient Koc in soil and in sewage sludge Tetrabutylammonium hydrogen sulphate(CAS No.32503-27-8) 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 estimated Koc range of the test substance and generalized calibration graph was prepared. The reference substances were having Koc value ranging from 1.45 to 4.09. The Log Koc value was found to be 3.0468 ± 0.00057at 25°C.

Description of key information

The adsorption coefficient Koc in soil and in sewage sludge Tetrabutylammonium hydrogen sulphate(CAS No.32503-27-8) 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 estimated Koc range of the test substance and generalized calibration graph was prepared. The reference substances were having Koc value ranging from 1.45 to 4.09. The Log Koc value was found to be 3.0468 ± 0.00057at 25°C.

Key value for chemical safety assessment

Koc at 20 °C:

1 113.78

Additional information

For adsorption in soil endpoint 2 studies for the test chemical Tetrabutylammonium hydrogen sulphate (Cas no. 32503-27-8) were reviewed as follows:

First study from experimental report by UERL study result;2017 indicate that the adsorption coefficient Koc in soil and in sewage sludge Tetrabutylammonium hydrogen sulphate(CAS No.32503-27-8) 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 estimated Koc range of the test substance and generalized calibration graph was prepared. The reference substances were having Koc value ranging from 1.45 to 4.09. The Log Koc value was found to be 3.0468 ± 0.00057at 25°C.

Additional data from prediction model also support the experimental result i.e the Soil Adsorption Coefficient (Koc value) of  Tetrabutylammonium hydrogen sulphate was estimated using EPI suite KOCWIN model (v2.00) as Koc 6325 L/kg (log Koc=3.801) by means of MCI method at 25 deg.C. This Koc value indicates that the substance Tetrabutylammonium hydrogen sulphate has a strong sorption to soil and sediment and therefore has negligible to slow migration potential to groundwater.

Thus both studies give the conclusion that chemical Tetrabutylammonium hydrogen sulphate (Cas no. 32503-27-8) is slow to immobile in soil/sediment.

[LogKoc: 3.0468]