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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
Short-term toxicity to aquatic invertebrates
Administrative data
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to aquatic invertebrates
- 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):
- Daphnia magna
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Key result
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 204.963 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- other: Intoxication
- 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 aquatic invertebrate was predicted 2-chlorobenzene-1,4-diammonium sulphate (CAS: 6219-71-2). EC50 Intoxication value was estimated to be 204.963 mg/l for Daphnia magna for 48 hrs duration. It was concluded that 2-chlorobenzene-1,4-diammonium sulphate (CAS: 6219-71-2) was likely to be not toxic to aquatic invertebrate.
- 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 aquatic invertebrate was predicted 2-chlorobenzene-1,4-diammonium sulphate (CAS: 6219-71-2). EC50 Intoxication value was estimated to be 204.963 mg/l for Daphnia magna for 48 hrs duration. It was concluded that 2-chlorobenzene-1,4-diammonium sulphate (CAS: 6219-71-2) was likely to be not toxic to aquatic invertebrate.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
Estimation method: Takes average value from the 5 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 (
not "l")
)
)
and "m" )
and ("n"
and (
not "o")
)
)
and "p" )
and "q" )
and ("r"
and (
not "s")
)
)
and ("t"
and (
not "u")
)
)
and ("v"
and (
not "w")
)
)
and ("x"
and (
not "y")
)
)
and ("z"
and "aa" )
)
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 Non binder, non cyclic structure
AND Weak binder, NH2 group by Estrogen Receptor Binding
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Moderate binder, NH2 group OR
Non binder, impaired OH or NH2 group by Estrogen Receptor Binding
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Non binder, non cyclic structure
AND Weak binder, NH2 group by Estrogen Receptor Binding
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Weak binder, OH group by
Estrogen Receptor Binding
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
acylation involving a leaving group OR Acylation >> Direct acylation
involving a leaving group >> N-Acylsulfonamides by Protein binding by
OASIS v1.3
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as High (Class III) AND Low (Class
I) by Toxic hazard classification by Cramer (original) ONLY
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as No Data by Ultimate biodeg
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as > 100 days OR 10 to 100 days by
Ultimate biodeg
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Class 3 (unspecific reactivity)
AND Class 5 (Not possible to classify according to these rules) by Acute
aquatic toxicity classification by Verhaar (Modified) ONLY
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Reactive unspecified by Acute
aquatic toxicity MOA by OASIS ONLY
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 15
- Nitrogen N AND Group 16 - Oxygen O AND Group 16 - Sulfur S AND Group
17 - Halogens Cl AND Group 17 - Halogens F,Cl,Br,I,At by Chemical
elements
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Group 15 - Phosphorus P by
Chemical elements
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 15
- Nitrogen N AND Group 16 - Oxygen O AND Group 16 - Sulfur S AND Group
17 - Halogens Cl AND Group 17 - Halogens F,Cl,Br,I,At by Chemical
elements
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Group 1 - Alkali Earth
Li,Na,K,Rb,Cs,Fr OR Group 15 - Metalloids As,Sb OR Group 17 - Halogens
Br OR Group 17 - Halogens I by Chemical elements
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Aminoaniline, para AND Aniline
AND Aryl AND Aryl halide AND No functional group found AND Precursors
quinoid compounds by Organic Functional groups
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Amidine by Organic Functional
groups
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Aminoaniline, para AND Aniline
AND Aryl AND Aryl halide AND No functional group found AND Precursors
quinoid compounds by Organic Functional groups
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Quinoxaline by Organic
Functional groups
Domain
logical expression index: "z"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -1.07
Domain
logical expression index: "aa"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 1.17
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 aquatic invertebrate was predicted 2-chlorobenzene-1,4-diammonium sulphate (CAS: 6219-71-2). EC50 Intoxication value was estimated to be 204.963 mg/l for Daphnia magna for 48 hrs duration. It was concluded that 2-chlorobenzene-1,4-diammonium sulphate (CAS: 6219-71-2) was likely to be not toxic to aquatic invertebrate.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 204.963 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 invertebrate 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 aquatic invertebrate was predicted 2-chlorobenzene-1,4-diammonium sulphate (CAS: 6219-71-2). EC50 Intoxication value was estimated to be 204.963 mg/l for Daphnia magna for 48 hrs duration. It was concluded that 2-chlorobenzene-1,4-diammonium sulphate (CAS: 6219-71-2) was likely to be not toxic to aquatic invertebrate.
The above predicted data of target chemical is supported by the experimental study of structurally similar read across 2-chlorobenzene-1,4-diammonium sulphate (CAS: 6219-71-2) from the publicationChemosphere2009, suggests that the Short term toxicity to aquatic invertebrates was performed in Daphnia magna (Water Flea) for 48 hrs with <24 hrs age and life stage Juvenile(s) with 2ND-5THBROOD
Test in fresh water media with static condition. During the experiment, the EC50 value for 4-amino-N-pyrimidin-2-ylbenzenesulfonamide (Cas no. 68-35-9) was determined to be 212 mg/l on the basis of mobility.
Based on the effect value test chemical N-pyrimidin-2-ylbenzenesulfonamide (Cas no. 68-35-9) was considered to be non toxic to aquatic invertebrates and thus considered to not classified as per the CLP classification criteria.
Another supporting experimental study for the structurally similar read across Sulfadimethoxine (CAS: 122 -11 -2) from the publication Environment International, 2007 also suggests that the Short term toxicity to test was carried out for 48 H to study the effects of Sulfadimethoxine on aquatic invertebrate.
Immobilazation was measured during the test. The Effective concentration EC50 to 50% of Daphnia magna when exposed to Sulfadimethoxine for 48 hr is 248.0 mg/L. It can be concluded from the value that the Sulfadimethoxine is not toxioc to the aquatic invertebrate. and can be considered as "not classified" as per the classification for aquatic environment.
Thus based on the effect concentrations which is in the range 204.963 mg/L to 248.0 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 invertebrate at environmentally relevant concentrations and can be considered to be “not classified” as per the CLP classification criteria.
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