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EC number: 245-821-7 | CAS number: 23680-84-4
- 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 3.4 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 3.4.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - IUPAC Name: 2-Chloro-6,7-dimethoxyquinazolin-4-amine
- Mol. formula: C10H10ClN3O2
- Molecular Weight: 239.661 g/mole
- Smiles: n1c(c2cc(OC)c(cc2nc1Cl)OC)N
- InChI: 1S/C10H10ClN3O2/c1-15-7-3-5-6(4-8(7)16-2)13-10(11)14-9(5)12/h3-4H,1-2H3,(H2,12,13,14)
- Physical state: Solid - Analytical monitoring:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- Daphnia magna
- Details on test organisms:
- - Common name: Water flea
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Remarks on exposure duration:
- No data available
- Hardness:
- No data available
- Test temperature:
- 19.9 - 20.6 °C
- pH:
- 6.2 - 7.6
- Dissolved oxygen:
- 8.6 - 8.7 mg/L
- Nominal and measured concentrations:
- Estimated data
- Details on test conditions:
- No data available
- Reference substance (positive control):
- not specified
- Key result
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 151.435 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- other: Intoxication
- Remarks on result:
- other: Other details not known
- Details on results:
- After the exposure of chemical, the EC50 was 151.434 mg/l.
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The EC50 value was estimated to be 151.434 mg/l when 2-Chloro-6,7-dimethoxyquinazolin-4-amine exposed to Daphnia magna for 48hrs.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, toxicity on Daphnia magna was predicted for 2-Chloro-6,7-dimethoxyquinazolin-4-amine (23680-84-4).The EC50 value was estimated to be 151.434 mg/l when 2-Chloro-6,7- dimethoxyquinazolin -4-amine exposed to Daphnia magna for 48hrs.
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" )
and "e" )
and ("f"
and (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and ("n"
and (
not "o")
)
)
and ("p"
and (
not "q")
)
)
and ("r"
and (
not "s")
)
)
and ("t"
and (
not "u")
)
)
and ("v"
and "w" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Non-covalent interaction AND
Non-covalent interaction >> DNA intercalation AND Non-covalent
interaction >> DNA intercalation >> Fused-Ring Primary Aromatic Amines
AND Radical AND Radical >> Radical mechanism via ROS formation
(indirect) AND Radical >> Radical mechanism via ROS formation (indirect)
>> Fused-Ring Primary Aromatic Amines AND SN1 AND SN1 >> Nucleophilic
attack after metabolic nitrenium ion formation AND SN1 >> Nucleophilic
attack after metabolic nitrenium ion formation >> Fused-Ring Primary
Aromatic Amines by DNA binding by OASIS v.1.4
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as AN2 AND AN2 >> Nucleophilic
addition to pyridonimine tautomer of aminopyridoindoles or
aminopyridoimidazoles (hypothesized) AND AN2 >> Nucleophilic addition to
pyridonimine tautomer of aminopyridoindoles or aminopyridoimidazoles
(hypothesized) >> Heterocyclic Aromatic Amines AND Radical reactions AND
Radical reactions >> ROS generation and direct attack of hydroxyl
radical to the C8 position of nucleoside base AND Radical reactions >>
ROS generation and direct attack of hydroxyl radical to the C8 position
of nucleoside base >> Heterocyclic Aromatic Amines AND SE reaction
(CYP450-activated heterocyclic amines) AND SE reaction (CYP450-activated
heterocyclic amines) >> Direct attack of arylnitrenium cation to the C8
position of nucleoside base AND SE reaction (CYP450-activated
heterocyclic amines) >> Direct attack of arylnitrenium cation to the C8
position of nucleoside base >> Heterocyclic Aromatic Amines AND SNAr
AND SNAr >> Nucleophilic aromatic substitution on activated aryl and
heteroaryl compounds AND SNAr >> Nucleophilic aromatic substitution on
activated aryl and heteroaryl compounds >> Activated aryl and heteroaryl
compounds AND SR reaction (peroxidase-activated heterocyclic amines) AND
SR reaction (peroxidase-activated heterocyclic amines) >> Direct attack
of arylnitrenium radical to the C8 position of nucleoside base AND SR
reaction (peroxidase-activated heterocyclic amines) >> Direct attack of
arylnitrenium radical to the C8 position of nucleoside base >>
Heterocyclic Aromatic Amines by Protein binding by OASIS v1.4
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as SNAr AND SNAr >> Nucleophilic
aromatic substitution AND SNAr >> Nucleophilic aromatic substitution >>
Halo-pyrimidines by Protein binding by OECD
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Anilines (Unhindered) by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Reactive unspecified by Acute
aquatic toxicity MOA by OASIS ONLY
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Anilines (Unhindered) by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Aliphatic Amines by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Anilines (Unhindered) by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Carbamate Esters OR Esters by
Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Anilines (Unhindered) by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Hydrazines OR Inorganic Compound
by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Anilines (Unhindered) by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Phenols OR Pyrazoles/Pyrroles by
Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Anilines (Unhindered) by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Salt by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "p"
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 17 - Halogens Cl AND
Group 17 - Halogens F,Cl,Br,I,At by Chemical elements
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Group 17 - Halogens F by
Chemical elements
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 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 - Metalloids As,Sb OR
Group 16 - Sulfur S by Chemical elements
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Alkoxy AND Aromatic heterocyclic
halide AND Aryl halide AND Ether AND Overlapping groups AND Quinazoline
by Organic Functional groups (nested)
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Alkyl arenes by Organic
Functional groups (nested)
Domain
logical expression index: "v"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.718
Domain
logical expression index: "w"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.43
Description of key information
Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, toxicity on Daphnia magna was predicted for 2-Chloro-6,7-dimethoxyquinazolin-4-amine (23680-84-4).The EC50 value was estimated to be 151.434 mg/l when 2-Chloro-6,7- dimethoxyquinazolin -4-amine exposed to Daphnia magna for 48hrs.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 151.434 mg/L
Additional information
Based on the various experimental data and prediction data for the target chemical as well as RA chemical which was selected on the basis of structure similarity study have been reviewed to determine the toxic nature of 2-Chloro-6,7-dimethoxyquinazolin-4-amine (23680-84-4) on the mobility of daphnia magna. The studies are as mentioned below:
In the first predicted weight of evidence report for the 2-Chloro-6,7-dimethoxyquinazolin-4-amine (23680-84-4) from SSS (QSAR, 2017) toxicity study was carried out. Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, toxicity on Daphnia magna was predicted for 2-Chloro-6,7-dimethoxyquinazolin-4-amine (23680-84-4).The EC50 value was estimated to be 151.434 mg/l when 2-Chloro-6,7- dimethoxyquinazolin -4-amine exposed to Daphnia magna for 48hrs.
Similarly in the second prediction study was performed based on the prediction done by EPI suite, ECOSAR version 1.1, on the basis of similarity of structure to chemicals for which the aquatic toxicity has been previously measured by structure-activity relationships (SARs) program, the LC 50 value for short term toxicity to aquatic invertebrates was predicted. On the basis of this programe, the LC 50 value for short term toxicity to aquatic invertebrates was predicted to be 301.282 mg/l for 2-chloro-6,7-dimethoxyquinazolin-4 -amine in 48 hrs. Based on this value it can be concluded that the substance 2-chloro-6,7-dimethoxyquinazolin-4-amine is considered to be not toxic to aquatic environment and cannot be classified as per the criteria mentioned in CLP regulation.
Similarly in the third weight of evidence study for the read across (738-70-5) Ecotoxicology 2008, Study was conducted to determine the toxicity of chemical 2,4-Diamino-5-(3,4,5-trimethoxybenzyl)-pyrimidin (Trimethoprim) on the mobility of daphnia magna. Test was performed according to the US EPA guideline. Effect concentration of chemical on Freshwater daphnia was tested by static system. Different measured concentration was directly prepared in dilution water. Organisms fed daily during the test. All water parameters measured daily. Immobilization was employed as an endpoint and considered to happen if no movement was detected for 15 s after gentle shaking of the test vehicle. Immobilization measured by probit analysis. After the exposure of chemical EC50 was measured at 24 and 48hrs, EC50 at 24hrs was 155.6 mg/l and at 48hrs 92.0 mg/l. Based on the immobilization of daphnia magna due to the exposure of chemical for 24hrs, the EC50 was 155.6 MG/L with 95% CI: 147.44 -163.700 mg/l. And on the basis of EC50 (155.6 mg/l), it is concluded that the chemical was nontoxic and can be consider to be not classified as toxic to aquatic environment as per the CLP classification criteria.
Similarly in the fourth weight of evidence study for the read across (738-70-5), Ecotoxicology 2008, Study was conducted to determine the toxicity of chemical 2,4-Diamino-5-(3,4,5-trimethoxybenzyl) pyrimidin (Trimethoprim) on the mobility of Moina macrocopa. Test was performed according to the US EPA guideline. Effect concentration of chemical on Freshwater Moina was tested by static system. Different measured concentration was directly prepared in dilution water.Organisms fed daily during the test. All water parameters measured daily. Immobilization was employed as an endpoint and considered to happen if no movement was detected for 15 s after gentle shaking of the test vehicle. Immobilization measured by probit analysis. After the exposure of chemical EC50 was measured at 24 and 48hrs, EC50 at 24hrs was 144.8 mg/l and at 48hrs 54.8 mg/l. Based on the immobilization of Moina macrocopa due to the exposure of chemical for 24hrs, the EC50 was 144.8 MG/L with (95% CI: 117.3- 172.4 mg/l). And on the basis of EC50 (144.8 mg/l), it is concluded that the chemical was nontoxic and can be consider to be not classified as toxic to aquatic environment as per the CLP classification criteria.
In the fifth weight of evidence study for the read across chemical (6753-47-5) from ECOTOX 2017, Evaluation of short term toxicity of 1-hydroxy-N,N-bis(2 hydroxypropyl) propan-1-aminium 4-amino-3,5,6-trichloropyridine-2-carboxylate on the growth of aquatic invertebrates. Test conducted by using static method carried out for 96hrs. After the exposure of chemical lethal concentration was measured at which 50% growth inhibited. Based on the rate of mortality of daphnia magna due to the exposure of chemical 1-hydroxy-N,N-bis(2-hydroxypropyl) propan-1-aminium 4-amino-3,5,6-trichloropyridine- 2-carboxylate with daphnia, the LC50 was 125 mg/l.
Thus based on the above data sources for target chemical 2-Chloro-6,7-dimethoxyquinazolin-4-amine (23680-84-4) from various experimental studies and predicted studies from QSAR, EPIsuite, Ecotoxicology 2008, ECOTOX, it was summarized that the chemical was nontoxic and can be consider to be not classified as toxic as per the CLP classification criteria.
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