Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
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
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:
- The supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 202 (Daphnia sp. Acute Immobilisation Test)
- 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):
- Daphnia magna
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Hardness:
- 173 mg CaCO3/l
- Test temperature:
- 22 °C
- pH:
- 7.4-9.4
- Dissolved oxygen:
- 6.5-9.1 mg/l
- Reference substance (positive control):
- not specified
- Key result
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 10.451 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- mobility
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The median Effective concentration (EC50) value for chemical 2-[2-[4-[(2-chloroethyl)ethylamino]-o-tolyl]vinyl]-1,3,3-trimethyl-3H-indolium chloride on Daphnia magna in a 48 hour study was estimated to be 10.5 mg/L on the basis of effects on mobility.
- 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 invertebrates 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 10.5 mg/l for Daphnia magna for 48 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 (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and ("n"
and "o" )
)
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 Acylation OR Acylation >> P450
Mediated Activation to Acyl Halides OR Acylation >> P450 Mediated
Activation to Acyl Halides >> 1,1-Dihaloalkanes OR 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 Not Related to an Existing
ECOSAR Class by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Amides by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Not Related to an Existing
ECOSAR Class by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Esters by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Not Related to an Existing
ECOSAR Class by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Salt by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "l"
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 AND Overlapping groups by Organic Functional groups (nested)
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Alkoxy by Organic Functional
groups (nested)
Domain
logical expression index: "n"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 2.01
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 3.23
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 invertebrates was predicted for target substance2-[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 10.5 mg/l for Daphnia magna for 48 h duration. Based on this value it can be concluded that the substance2-[2-[4-[(2-chloroethyl)ethylamino]-o-tolyl]vinyl]-1,3,3- trimethyl-3H-indolium chlorideis 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
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 10.5 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 various supporting weight of evidence studies for its read across substanceswere reviewed to summarize the following information:
Short term toxicity on aquatic invertebrate 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 10.5 mg/l for Daphnia magna for 48 hr duration.
In a supportingweight of evidence study from experimental study report (Sustainability Support Services (Europe) AB, Report no. 307/16, 2016) of the read across chemical Diethylaniline (CAS no. 91-66-7),experimental study for inhibition of the mobility of daphnids was carried out with the Diethylaniline (CAS no. 931 -66 -7) according to OECD Guideline 202. The animals used for the test shall be less than 24 h old and should not be of first brood progeny. The stock solution (100 mg/L) was prepared by dissolving clear yellow oily liquid in DMSO. The test solutions of required concentration as were prepared by mixing the stock solution of the test sample in reconstituted test water. The test substance was tested at the concentration of 0, 4, 10, 17, 30, 55 and 100 mg/L, respectively. The test was performed under static conditions in fresh water system at 20±1°C temperature. Effects on immobilisation were observed for 48 hours. EC50 was calculated using non-linear regression by the software Prism 4.0. The median effective concentration (EC50) for the test substance Diethylaniline (CAS no. 91 -66 -7) in Daphnia magna was determined to be 35.2 mg/L (95% CL: 24.8 -50.0 mg/l) for immobilisation effects.
Another short term toxicity to Daphnia magna (Water flea) study was carried out for 48 hrs (J-CHECK, 2017). The study was performed according to OECD Guideline 202 (Daphnia sp. Acute Immobilisation Test). The study was based on the effects of the read across compound Diethylaniline (CAS no. 91-66-7) on Daphnia magna in a static fresh water system. Daphnia magna (Water flea) was used as a test organism. Based on effect on mobility of the test organism Daphnia magna (Water flea), the 48 hr EC50 value was determined to be 11 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 experimental study report andauthoritative database J-CHECK),it can be concluded that the test substance 2 -[2 -[4 -[(2 -chloroethyl)ethyl amino]-o-tolyl]vinyl]-1,3,3 - trimethyl-3H-indolium chloride can be considered as toxic to aquatic invertebrates and can be considered to beclassified in 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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.