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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
Biodegradation in water: screening tests
Administrative data
Link to relevant study record(s)
- Endpoint:
- biodegradation in water: screening tests
- 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 301 C (Ready Biodegradability: Modified MITI Test (I))
- Principles of method if other than guideline:
- The data is predicted using the 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-chloro-6,7-dimethoxyquinazolin-4-amine
- Molecular formula : C10H10ClN3O2
- Molecular weight : 239.661 g/mol
- Smiles notation : n1c(c2cc(OC)c(cc2nc1Cl)OC)N
- InChl : 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)
- Substance type: Organic
- Physical state: Solid
- Oxygen conditions:
- aerobic
- Inoculum or test system:
- other: Microorganisms
- Duration of test (contact time):
- 28 d
- Based on:
- not specified
- Parameter followed for biodegradation estimation:
- other: BOD
- Key result
- Parameter:
- other: BOD
- Value:
- 0.333
- Sampling time:
- 28 d
- Remarks on result:
- other: Other details not known
- Details on results:
- Test substance undergoes 0.33% degradation by BOD in 28 days.
- Validity criteria fulfilled:
- not specified
- Interpretation of results:
- not readily biodegradable
- Conclusions:
- The test chemical 2-Chloro-6,7-dimethoxyquinazolin-4-amine was estimated to be not readily biodegradable in water.
- Executive summary:
Biodegradability of 2-Chloro-6,7-dimethoxyquinazolin-4-amine (CAS no. 23680 -64 -4) is predicted using QSAR toolbox version 3.4 with logKow as the primary descriptor. Test substance undergoes 0.33% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 2-Chloro-6,7-dimethoxyquinazolin-4-amine was estimated to be not readily biodegradable in water.
Reference
The
prediction was based on dataset comprised from the following
descriptors: BOD
Estimation method: Takes average value from the 6 nearest neighbours
Domain logical expression:Result: In Domain
(((((((("a"
or "b" or "c" or "d" )
and "e" )
and "f" )
and "g" )
and ("h"
and (
not "i")
)
)
and "j" )
and ("k"
and (
not "l")
)
)
and ("m"
and "n" )
)
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 days - weeks by Biodeg primary
(Biowin 4) ONLY
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Does NOT Biodegrade Fast by
Biodeg probability (Biowin 1) ONLY
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Does NOT Biodegrade Fast by
Biodeg probability (Biowin 7) ONLY
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Basic [0,10) AND No pKa value by
Ionization at pH = 7.4
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Acidic [0,10) OR Acidic [90,100]
OR Basic [10,20) by Ionization at pH = 7.4
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Very fast by Bioaccumulation -
metabolism half-lives ONLY
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Aromatic amine [-NH2 or
-NH-] AND Aromatic chloride [-CL] AND Aromatic ether [-O-aromatic
carbon] AND Aromatic-H AND Methyl [-CH3] by Biodegradation fragments
(BioWIN MITI)
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Aromatic nitro [-NO2] OR
Aromatic-CH2 OR Aromatic-CH3 OR -C=CH [alkenyl hydrogen] OR Ketone
[-C-C(=O)-C-] OR Quaternary amine OR Triazine ring (symmetric) by
Biodegradation fragments (BioWIN MITI)
Domain
logical expression index: "m"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 100
Da
Domain
logical expression index: "n"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 248
Da
Description of key information
Biodegradability of 2-Chloro-6,7-dimethoxyquinazolin-4-amine (CAS no. 23680 -64 -4) is predicted using QSAR toolbox version 3.4 (2017) with logKow as the primary descriptor. Test substance undergoes 0.33% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 2-Chloro-6,7-dimethoxyquinazolin-4-amine was estimated to be not readily biodegradable in water.
Key value for chemical safety assessment
- Biodegradation in water:
- under test conditions no biodegradation observed
Additional information
Various predicted data for the target compound 2-Chloro-6,7-dimethoxyquinazolin-4-amine (CAS No. 23680-84-4) and supporting weight of evidence studies for its closest read across substance with logKow as the primary descriptor were reviewed for the biodegradation end point which are summarized as below:
In a prediction done by SSS (2017) using OECD QSAR toolbox version 3.4 with logKow as the primary descriptor, percentage biodegradability of test chemical2-Chloro-6,7-dimethoxyquinazolin-4-amine(CAS No. 23680-84-4) was estimated.Test substance undergoes 0.33% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 2-Chloro-6,7-dimethoxyquinazolin-4-amine was estimated to be not readily biodegradable in water.
In another prediction using the Estimation Programs Interface Suite (EPI suite, 2017), the biodegradation potential of the test compound2-Chloro-6,7-dimethoxyquinazolin-4-amine(CAS No. 23680-84-4) in the presence of mixed populations of environmental microorganisms was estimated.The biodegradability of the substance was calculated using seven different models such as Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI Linear Model, MITI Non-Linear Model and Anaerobic Model (called as Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that chemical 2-Chloro-6,7-dimethoxyquinazolin-4-amine is expected to be not readily biodegradable.
In a supporting weight of evidence study from authoritative database (J-CHECK, HSDB, SRC PhysProp database, 2017 and EnviChem, 2014) for the read across chemical 1,5-Diaminonaphthalene (CAS no. 2243-62-1),biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of test substance1,5-Diaminonaphthalene (CAS no. 2243-62-1). The study was performed according to OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I) or OECD Guideline 302 C (Inherent Biodegradability: Modified MITI Test (II)) under aerobic conditions at a temperature of 25°C and pH 7.0.Activated sludge was used as a test inoculums for the study. Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of substance 1,5-Diaminonaphthalene was determined to be 0 and 3% degradation by BOD and HPLC parameter in 28 days. Thus, based on percentage degradation, 1,5-Diaminonaphthalene is considered to be not readily biodegradable in nature.
Another biodegradation studywas conducted for 28 days for evaluating the percentage biodegradability of read across substance 1,8-Diaminonaphthalene (CAS no. 479-27-6)(J-CHECK, SRC PhysProp database, 2017 and EnviChem, 2014). The study was performed according to OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I) or OECD Guideline 302 C (Inherent Biodegradability: Modified MITI Test (II)) under aerobic conditions at a temperature of 25°C and pH 7.0.Activated sludge was used as a test inoculums for the study. Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of substance1,8-Diaminonaphthalenewas determined to be 0, 9 and 1% by BOD, TOC removal and HPLC parameter in 28 days. Thus, based on percentage degradation,1,8-Diaminonaphthalene is considered to be not readily biodegradable in nature.
For the read across chemical 3,3'-Sulfonyldianiline (CAS no. 599-61-1) from authoritative database (J-CHECK, 2017),biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of read across substance 3,3'-Sulfonyldianiline. Activated sludge was used as a test inoculums for the study. Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of substance 3,3'-Sulfonyldianiline was determined to be 0 and 1% by BOD, TOC removal and HPLC parameter in 28 days. Thus, based on percentage degradation, 3,3'-Sulfonyldianiline is considered to be not readily biodegradable in nature.
On the basis of above results for target chemical 2-Chloro-6,7-dimethoxyquinazolin-4-amine(from OECD QSAR toolbox version 3.4 and EPI suite, 2017) and for its read across substance (from authoritative database J-CHECK, HSDB, SRC PhysProp database & EnviChem), it can be concluded that the test substance 2 -Chloro-6,7 -dimethoxyquinazolin-4 -amine can be expected to be not readily biodegradable in nature.
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