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EC number: 228-291-1 | CAS number: 6219-71-2
- 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
Toxicity to aquatic algae and cyanobacteria
Administrative data
Link to relevant study record(s)
- Endpoint:
- toxicity to aquatic algae and cyanobacteria
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- Data is from OECD QSAR toolbox version.3.3 and QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- other: Predicted data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3 with log kow as the primary discriptors.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- IUPAC name: 2-chlorobenzene-1,4-diammonium sulphate
Molecular formula: C6H7ClN2.xH2O4S
Molecular weight:240.6661
substance type: organic
physical state: light grey colored solid powder.
InChI:1S/C6H7ClN2.H2O4S/c7-5-3-4(8)1-2-6(5)9;1-5(2,3)4/h1-3H,8-9H2;(H2,1,2,3,4)
Smiles:S(=O)(=O)(O)O.c1(c(ccc(c1)N)N)Cl - Analytical monitoring:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- Raphidocelis subcapitata (previous names: Pseudokirchneriella subcapitata, Selenastrum capricornutum)
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 72 h
- Key result
- Duration:
- 72 h
- Dose descriptor:
- EC50
- Effect conc.:
- 109.835 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- growth rate
- Remarks on result:
- other: not toxic
- Conclusions:
- Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity to algae was predicted 2-chlorobenzene-1,4-diammonium sulphate (CAS: 6219-71-2). EC50 Growth value value was estimated to be 109.835mg/l for Pseudokirchneriella subcapitata for 72 hrs duration. It was concluded that 2-chlorobenzene-1,4-diammonium sulphate (CAS: 6219-71-2) was likely to be not toxic to aquatic algae.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity to algae was predicted 2-chlorobenzene-1,4-diammonium sulphate (CAS: 6219-71-2). EC50 Growth value value was estimated to be 109.835mg/l for Pseudokirchneriella subcapitata for 72 hrs duration. It was concluded that 2-chlorobenzene-1,4-diammonium sulphate (CAS: 6219-71-2) was likely to be not toxic to aquatic algae
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
Estimation method: Takes average value from the 6 nearest neighbours
Domain logical expression:Result: In Domain
((((("a"
or "b" or "c" or "d" or "e" )
and "f" )
and ("g"
and (
not "h")
)
)
and ("i"
and (
not "j")
)
)
and ("k"
and "l" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Anilines (Acute toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Radical OR Radical >> Radical
mechanism via ROS formation (indirect) OR Radical >> Radical mechanism
via ROS formation (indirect) >> Single-Ring Substituted Primary Aromatic
Amines OR SN1 OR SN1 >> Nucleophilic attack after metabolic nitrenium
ion formation OR SN1 >> Nucleophilic attack after metabolic nitrenium
ion formation >> Single-Ring Substituted Primary Aromatic Amines by DNA
binding by OASIS v.1.3 ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as SN1 OR SN1 >> Nitrenium Ion
formation OR SN1 >> Nitrenium Ion formation >> Primary aromatic amine by
DNA binding by OECD ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Weak binder, NH2 group by
Estrogen Receptor Binding
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Anilines (amino-para) OR
Anilines (Unhindered) OR Inorganic Compound by Aquatic toxicity
classification by ECOSAR ONLY
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as No alert found AND Radical AND
Radical >> Radical mechanism via ROS formation (indirect) AND Radical >>
Radical mechanism via ROS formation (indirect) >> Single-Ring
Substituted Primary Aromatic Amines AND SN1 AND SN1 >> Nucleophilic
attack after metabolic nitrenium ion formation AND SN1 >> Nucleophilic
attack after metabolic nitrenium ion formation >> Single-Ring
Substituted Primary Aromatic Amines by DNA binding by OASIS v.1.3 ONLY
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Aliphatic Nitrogen, one aromatic
attach [-N] AND Aromatic Carbon [C] AND Chlorine, aromatic attach [-Cl]
AND Chlorine, olefinic attach [-Cl] AND Hydroxy, sulfur attach [-OH] AND
Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or
=C<] AND Suflur {v+4} or {v+6} AND Sulfate, linear [-O-SO2-O-] AND
Sulfinic acid [-S(=O)OH] AND Sulfite, linear [-OS(=O)O-] AND Sulfonic
[SO2(-OH)-O] by Organic functional groups (US EPA)
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Halogen, nitrogen attach by
Organic functional groups (US EPA)
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Anilines (Hemolytic anemia with
methemoglobinemia) Rank A AND Anilines (Hepatotoxicity) Rank C AND Not
categorized by Repeated dose (HESS)
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as 3-Methylcholantrene
(Hepatotoxicity) Alert OR Thiocarbamates/Sulfides (Hepatotoxicity) No
rank by Repeated dose (HESS)
Domain
logical expression index: "k"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -1.24
Domain
logical expression index: "l"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.53
Description of key information
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity to algae was predicted 2-chlorobenzene-1,4-diammonium sulphate (CAS: 6219-71-2). EC50 Growth value value was estimated to be 109.835mg/l for Pseudokirchneriella subcapitata for 72 hrs duration. It was concluded that 2-chlorobenzene-1,4-diammonium sulphate (CAS: 6219-71-2) was likely to be not toxic to aquatic algae.
Key value for chemical safety assessment
- EC50 for freshwater algae:
- 109.835 mg/L
Additional information
Following three studies of target chemical and structurally similar read across includes predicted data and experimental data to conclude the toxicity extent of 2-chlorobenzene-1,4-diammonium sulphate (CAS: 6219-71-2) towards aquatic algae is summarized as follows:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity to algae was predicted 2-chlorobenzene-1,4-diammonium sulphate (CAS: 6219-71-2). EC50 Growth value value was estimated to be 109.835 mg/l for Pseudokirchneriella subcapitata for 72 hrs duration. It was concluded that 2-chlorobenzene-1,4-diammonium sulphate (CAS: 6219-71-2) was likely to be not toxic to aquatic algae.
The above predicted data of target chemical is supported by the experimental study of structurally similar read across 4-amino-3- methylbenzenesul- fonic acid (CAS: 98 -33 -9) from the ABITEC Lab report, suggests that the Freshwater algal growth inhibition test was carried out on Desmodesmus subspicatus with the substance 4-amino-3- methylbenzenesul- fonic acid according to OECD Guideline 201.
The test substance was dissolved in OECD growth medium and tested at the concentrations 0, 0, 30, 45, 67, 100, 150 mg/L. Effects on the growth rate of the organism were studied. The median effective concentration (EC50) for the test substance 4-amino-3-methylbenzene- sulfonic acid, in Desmodesmus subspicatus was determined to be 110.6 mg/L
This value indicates that the substance is likely to be non-hazardous to aquatic algae and cannot be classified as per the CLP criteria.
Similar supporting experimental study for the structurally similar read across 1,3-Phenylenediamine-4-sulfonic Acid (CAS: 88 -63 -1) from the ABITEC Lab report 2017, also suggests that the Freshwater algal growth inhibition test was carried out on Desmodesmus subspicatus with the substance 1,3-Phenylenediamine-4-sulfonic Acid according to OECD Guideline 201. The stock solution 150 mg/l was prepared by dissolving light brown powder in OECD growth medium. The solution was kept in ultrasonic bath for 20 min. Test solutions of required concentration were prepared by mixing the stock solution of the test sample with OECD growth medium and inoculum culture. Sample tested at the concentrations 0, 0, 30, 45, 67, 100 and 150 mg/L. Test performed by the static system for 72hrs of exposure period. Effects on the growth rate of the organism were studied.
The median effective concentration (ErC50) for the test substance 1,3-Phenylenediamine-4-sulfonic Acid, in Desmodesmus subspicatus was determined to be 110 mg/L on the basis of effects on growth rate in a 72 hour study. This value indicates that the substance 1,3-Phenylenediamine-4-sulfonic Acid is likely to be non-hazardous to aquatic algae and cannot be classified as toxic as per the CLP classification criteria.
Thus based on the effect concentrations which is in the range 109.835 mg/L to 110 mg/L gives the conclusion that test substance 2-chlorobenzene-1,4-diammonium sulphate (CAS: 6219-71-2) was likely to be not toxic to aquatic algae at environmentally relevant concentrations and can be considered to be “not classified” as per the CLP classification criteria.
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