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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
Hydrolysis
Administrative data
Link to relevant study record(s)
- Endpoint:
- hydrolysis
- 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 the QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- other: Estimated data
- Principles of method if other than guideline:
- Prediction was done using the OECD QSAR toolbox version 3.3.
- 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 - Radiolabelling:
- not specified
- Analytical monitoring:
- not specified
- Details on sampling:
- No data available
- Buffers:
- No data available
- Estimation method (if used):
- No data available
- Details on test conditions:
- No data available
- Number of replicates:
- No data available
- Positive controls:
- not specified
- Negative controls:
- not specified
- Statistical methods:
- No data available
- Preliminary study:
- No data available
- Test performance:
- No data available
- Transformation products:
- not specified
- Details on hydrolysis and appearance of transformation product(s):
- No data available
- Key result
- DT50:
- 147.899 d
- Type:
- not specified
- Remarks on result:
- other: Non hydrolysable
- Other kinetic parameters:
- No data available
- Details on results:
- No data available
- Results with reference substance:
- No data available
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The estimated half-life of 2-[2-[4-[(2-chloroethyl)ethylamino]-o-tolyl]vinyl]-1,3,3-trimethyl-3H-indolium chloride was estimated to be 147.8 days, indicating that 2-[2-[4-[(2-chloroethyl)- ethylamino] -o-tolyl]vinyl]-1,3,3-trimethyl-3H-indolium chloride was non hydrolysable.
- Executive summary:
Hydrolysis of 2-[2-[4-[(2-chloroethyl)ethylamino]-o-tolyl]vinyl]-1,3,3-trimethyl-3H-indolium chloride (6441 -82 -3) was predicted using OECD QSAR toolbox version 3.3 (2017). The estimated half-life of 2-[2-[4-[(2-chloroethyl)ethylamino]-o-tolyl]vinyl]-1,3,3-trimethyl-3H-indolium chloride was estimated to be 147.8 days, indicating that 2-[2-[4-[(2-chloroethyl)- ethylamino]-o-tolyl]vinyl]-1,3,3-trimethyl-3H-indolium chloride was non hydrolysable.
Reference
Estimation
method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((((((("a"
or "b" or "c" )
and "d" )
and ("e"
and (
not "f")
)
)
and "g" )
and "h" )
and "i" )
and "j" )
and ("k"
and "l" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as SN2 AND SN2 >> Alkylation,
direct acting epoxides and related after cyclization AND SN2 >>
Alkylation, direct acting epoxides and related after cyclization >>
Nitrogen Mustards by DNA binding by OASIS v.1.3
Domain
logical expression index: "b"
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: "c"
Referential
boundary: The
target chemical should be classified as SN2 AND SN2 >> Nucleophilic
substitution at sp3 carbon atom AND SN2 >> Nucleophilic substitution at
sp3 carbon atom >> Alkyl halides by Protein binding by OASIS v1.3
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Not calculated by Hydrolysis
half-life (Ka, pH 8)(Hydrowin) ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Halogens AND Non-Metals by
Groups of elements
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Metalloids by Groups of elements
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Moderate by Hydrolysis half-life
(pH 6.5-7.4) ONLY
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Moderate by Hydrolysis half-life
(pH 6.5-7.4) ONLY
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Moderate by Hydrolysis half-life
(pH 6.5-7.4) ONLY
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Does NOT Biodegrade Fast by
Biodeg probability (Biowin 7) ONLY
Domain
logical expression index: "k"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 188
Da
Domain
logical expression index: "l"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 474
Da
Description of key information
Hydrolysis of 2-[2-[4-[(2-chloroethyl)ethylamino]-o-tolyl]vinyl]-1,3,3-trimethyl-3H-indolium chloride (6441 -82 -3) was predicted using OECD QSAR toolbox version 3.3 (2017). The estimated half-life of 2-[2-[4-[(2-chloroethyl)ethylamino]-o-tolyl]vinyl]-1,3,3-trimethyl-3H-indolium chloride was estimated to be 147.8 days, indicating that 2-[2-[4- [(2-chloroethyl)- ethylamino]-o-tolyl]vinyl]-1,3,3-trimethyl-3H-indolium chloride was non hydrolysable.
Key value for chemical safety assessment
- Half-life for hydrolysis:
- 147.8 d
Additional information
Hydrolysis:
Various predicted and experimental data for the target compound 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 studies for its closest read across substance with logKow as the primary descriptor were reviewed for the hydrolysis end point which are summarized as below:
In the first weight of evidence study, hydrolysis of 2-[2-[4-[(2-chloroethyl)ethylamino]-o-tolyl]vinyl]-1,3,3-trimethyl-3H-indolium chloride (6441 -82 -3) was predicted using OECD QSAR toolbox version 3.3 (2017). The estimated half-life of 2-[2-[4-[(2-chloroethyl)ethylamino]-o-tolyl]vinyl]-1,3,3-trimethyl-3H-indolium chloride was estimated to be 147.8 days, indicating that 2-[2-[4- [(2-chloroethyl)- ethylamino]-o-tolyl]vinyl]-1,3,3-trimethyl-3H-indolium chloride was non hydrolysable.
Similarly second study was conducted on the read across chemical which was selected on the basis of logKow as the primary descriptor. Chemical 1,2,3-Trichloropropane (96-18-4) from authoritative database study was conducted for the estimation of hydrolysis rate constant and Half-life of hydrolysis at pH 7 of test chemical 1,2,3-Trichloropropane by base catalyzed first order reaction and structure estimation method. The hydrolysis rate constant of chemical 1,2,3-Trichloropropane was 1.8X10-6 /h based on the first order reaction. The half-life of hydrolysis obtained at pH 7 was 44 years. Since half-life of hydrolysis at pH is more than 10 days so it is concluded that test chemical 1,2,3-Trichloropropane was non hydrolyzing.
Similarly thirdstudy was conducted on another read across chemical 1,2-Dibromethan (106-93-4) which was selected on the basis of logKow as the primary descriptor. To estimate hydrolysis rate constant and Half-life of hydrolysis at pH 7 of test chemical 1,2-Dibromethan at 60degree C. The aqueous hydrolysis rate constant for ethylene dibromide was measured at pH 7 to be 0.00187/hr at 60 deg C. The half-life of 1,2-Dibromethan obtained at pH 7 was 15.44 days. Since half-life of hydrolysis at pH 7 is more than 10 days so it is concluded that test chemical 1,2-Dibromethan was non hydrolyzing.
Thus based on the above data for the target chemical and read across chemical it was concluded that the chemical was not hydrolysable as it exceeds the half-life of at pH 7 is more than 10 days.
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