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EC number: 240-357-1 | CAS number: 16245-77-5
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- 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
- 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.
Reference
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 |
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]
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