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EC number: 229-227-5 | CAS number: 6441-82-3
- 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:
- key study
- 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:
- The supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: as mentioned below
- Principles of method if other than guideline:
- Prediction is done using OECD QSAR Toolbox version 3.4 with logKow as the primary descriptor.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material : 2-[2-[4-[(2-chloroethyl)ethylamino]-o-tolyl]vinyl]-1,3,3-trimethyl-3H-indolium chloride
- Molecular formula : C24H30Cl2N2
- Molecular weight : 417.421 g/mol
- Smiles notation : C1(=[N+](c2ccccc2C1(C)C)C)\C=C/c1c(cc(N(CCCl)CC)cc1)C.[ClH-]
- InChl : 1S/C24H30ClN2.ClH/c1-6-27(16-15-25)20-13-11-19(18(2)17-20)12-14-23-24(3,4)21-9-7-8-10-22(21)26(23)5;/h7-14,17H,6,15-16H2,1-5H3;1H/q+1;/p-1
- Substance type: Organic
- Physical state: Solid - Analytical monitoring:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- Desmodesmus subspicatus (previous name: Scenedesmus subspicatus)
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 72 h
- Test temperature:
- 21 °C
- pH:
- 5.3 - 7.3
- Reference substance (positive control):
- not specified
- Key result
- Duration:
- 72 h
- Dose descriptor:
- EC50
- Effect conc.:
- 11.592 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- growth rate
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The median Effective concentration (EC50) value for 2-[2-[4-[(2-chloroethyl)ethylamino]-o-tolyl]vinyl]-1,3,3- trimethyl-3H-indolium chloride on Desmodesmus subspicatus in a 72 hour study was estimated to be 11.6 mg/L on the basis of effects on growth rate.
- Executive summary:
Using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic algae and cyanobacteria was predicted for target substance 2-[2-[4-[(2-chloroethyl)ethylamino]-o-tolyl]vinyl]-1,3,3- trimethyl-3H-indolium chloride (CAS no. 6441 -82 -3). EC50 value was estimated to be 11.6 mg/l for Desmodesmus subspicatus for 72 h duration. Based on this value it can be concluded that the substance 2 -[2 -[4 -[(2 -chloroethyl)ethylamino] -o-tolyl]vinyl]-1,3,3 - trimethyl-3H-indolium chloride is considered to be toxic to aquatic environment and can be considered to be classified in aquatic chronic category 3 as per the CLP classification criteria.
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" )
and ("d"
and (
not "e")
)
)
and ("f"
and (
not "g")
)
)
and "h" )
and "i" )
and "j" )
and ("k"
and (
not "l")
)
)
and ("m"
and (
not "n")
)
)
and ("o"
and (
not "p")
)
)
and ("q"
and "r" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Radical OR Radical >> Generation
of ROS by glutathione depletion (indirect) OR Radical >> Generation of
ROS by glutathione depletion (indirect) >> Haloalkanes Containing
Heteroatom OR SN2 OR SN2 >> Alkylation, direct acting epoxides and
related after cyclization OR SN2 >> Alkylation, direct acting epoxides
and related after cyclization >> Nitrogen and Sulfur Mustards OR SN2 >>
Alkylation, nucleophilic substitution at sp3-carbon atom OR SN2 >>
Alkylation, nucleophilic substitution at sp3-carbon atom >> Haloalkanes
Containing Heteroatom OR SN2 >> Nucleophilic substitution at sp3 Carbon
atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >>
Haloalkanes Containing Heteroatom by DNA binding by OASIS v.1.4 ONLY
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as SN1 OR SN1 >> Nitrenium Ion
formation OR SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine
OR SN2 OR SN2 >> Episulfonium Ion Formation OR SN2 >> Episulfonium Ion
Formation >> Mustards by DNA binding by OECD ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as SN2 OR SN2 >> Nucleophilic
substitution at sp3 carbon atom OR SN2 >> Nucleophilic substitution at
sp3 carbon atom >> Alkyl halides OR SN2 >> Ring opening SN2 reaction OR
SN2 >> Ring opening SN2 reaction >> Mustard compounds by Protein
binding by OASIS v1.4 ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion
formation AND SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine
AND SN2 AND SN2 >> Episulfonium Ion Formation AND SN2 >> Episulfonium
Ion Formation >> Mustards by DNA binding by OECD
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as SN2 >> SN2 at an sp3 Carbon atom
OR SN2 >> SN2 at an sp3 Carbon atom >> Aliphatic halides by DNA binding
by OECD
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Weak binder, OH group by
Estrogen Receptor Binding
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Class 5 (Not possible to
classify according to these rules) by Acute aquatic toxicity
classification by Verhaar (Modified) ONLY
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Reactive unspecified by Acute
aquatic toxicity MOA by OASIS ONLY
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Reactive unspecified by Acute
aquatic toxicity MOA by OASIS ONLY
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Alkene AND Alkyl arenes AND
Alkyl halide AND Ammonium salt AND Aromatic amine AND Aryl AND Indole/
Isoindole by Organic Functional groups
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Alcohol by Organic Functional
groups
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Alkene AND Alkyl arenes AND
Alkyl halide AND Ammonium salt AND Aromatic amine AND Aryl AND Indole/
Isoindole by Organic Functional groups
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Aromatic heterocyclic halide by
Organic Functional groups
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as ECHA PR AND EINECS AND NICNAS
AND REACH ECB AND TSCA by Inventory Affiliation
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as (N/A) by Inventory Affiliation
Domain
logical expression index: "q"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -1.36
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 9.29
Description of key information
Using the OECD QSAR toolbox version 3.4 (2018) with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic algae and cyanobacteria was predicted for target substance 2-[2-[4-[(2-chloroethyl)ethylamino]-o-tolyl]vinyl]-1,3,3- trimethyl-3H-indolium chloride (CAS no. 6441 -82 -3). EC50 value was estimated to be 11.6 mg/l for Desmodesmus subspicatus for 72 h duration. Based on this value it can be concluded that the substance 2 -[2 -[4 -[(2 -chloroethyl)ethylamino] -o-tolyl]vinyl]-1,3,3 - trimethyl-3H-indolium chloride is considered to be toxic to aquatic environment and can be considered to be classified in aquatic chronic category 3 as per the CLP classification criteria.
Key value for chemical safety assessment
- EC50 for freshwater algae:
- 11.6 mg/L
Additional information
Predicted data for the target chemical 2-[2-[4-[(2-chloroethyl)ethylamino]-o-tolyl]vinyl]-1,3,3- trimethyl-3H-indolium chloride (CAS No. 6441-82-3) and supporting weight of evidence study for its closest read across substances with logKow as the primary descriptorwere reviewed for toxicity to aquatic algae and cyanobacteria endpoint to summarize the following information:
Short term toxicity on aquatic algae and cyanobacteria of target chemical 2-[2-[4-[(2-chloroethyl)ethylamino]-o-tolyl]vinyl]-1,3,3- trimethyl-3H-indolium chloride (CAS No. 6441-82-3) is predicted using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances (2018).On the basis of effects observed in a static freshwater system, the effect concentration EC50 value for the substance is estimated to be 11.6 mg/l for Desmodesmus subspicatus for 72 duration.
In a supporting weight of evidence study from authoritative database (J-CHECK, 2017) of the read across chemical disodium 4,4'-bis[(4 -anilino-6 -morpholino-1,3,5 -triazin-2 -yl)amino]stilbene-2,2'-disulphonate (CAS no. 16090-02-1),short term toxicity to green algae study was carried out for 72 hrs. The study was based on the effects of the read across compound disodium 4,4'-bis[(4 -anilino-6 -morpholino-1,3,5 -triazin-2 -yl)amino]stilbene-2,2'-disulphonate (CAS no. 16090 -02 -1) on green algae in a static fresh water system. Based on effect on growth rate of the test organism green algae, the 72 hr EC50 and NOEC value was determined to be > 65 and 6.3 mg/l, respectively and on the basis of AUG, the 72 hr EC50 and NOEC value was determined to be 20 and 3.3 mg/l, respectively.
Thus, based on the overall reported results for target chemical 2 -[2 -[4 -[(2 -chloroethyl)ethylamino]-o-tolyl]vinyl]-1,3,3 - trimethyl-3H-indolium chloride (OECD QSAR toolbox version 3.4, 2017) and for its read across substance (from authoritative database J-CHECK),it can be concluded that the test substance 2 -[2 -[4 -[(2 -chloroethyl)ethylamino]-o-tolyl]vinyl]-1,3,3 - trimethyl-3H-indolium chloride can be considered as toxic to aquatic algae and cyanobacteria and can be considered to be classifiedin aquatic chronic category 3 as per the CLP classification criteria.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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