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EC number: 208-621-0 | CAS number: 535-87-5
- 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: ready biodegradability
- 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 B (Ready Biodegradability: CO2 Evolution Test)
- 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 (as cited in study report): 3,5-diaminobenzoic acid
- Molecular formula (if other than submission substance): C7H5NO4
- Molecular weight (if other than submission substance): 167.1195 g/mol
- Smiles notation (if other than submission substance): c1(cc(ccc1)[N+](=O)[O-])C(=O)O
- InChI: 1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)
- Substance type: Organic
- Physical state: Solid - Oxygen conditions:
- aerobic
- Inoculum or test system:
- other: Microorganisms
- Duration of test (contact time):
- 28 d
- Parameter followed for biodegradation estimation:
- CO2 evolution
- Key result
- Parameter:
- % degradation (CO2 evolution)
- Value:
- 33.25
- Sampling time:
- 28 d
- Remarks on result:
- other: Other details not known
- Details on results:
- Test substance undergoes 33.25% degradation by CO2 evolution parameter in 28 days.
- Validity criteria fulfilled:
- not specified
- Interpretation of results:
- not readily biodegradable
- Conclusions:
- The test chemical 3,5-Diaminobenzoic acid was estimated to be not readily biodegradable in water.
- Executive summary:
Biodegradability of 3,5-Diaminobenzoic acid is predicted using QSAR toolbox version 3.4 (2017). Test substance undergoes 33.25% degradation by CO2 evolution parameter in 28 days. Thus, based on percentage degradation, the test chemical 3,5-Diaminobenzoic acid was estimated to be not readily biodegradable in water.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "CO2 evolution"
Estimation method: Takes average value from the 6 nearest neighbours
Domain logical expression:Result: In Domain
((((("a"
or "b" or "c" or "d" or "e" )
and "f" )
and "g" )
and ("h"
and (
not "i")
)
)
and ("j"
and "k" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Anilines (Acute toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Aminoaniline, meta AND Aniline
AND Aryl AND Carboxylic acid by Organic Functional groups
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Aminoaniline, meta AND
Carboxylic acid AND Overlapping groups by Organic Functional groups
(nested)
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Acid, aromatic attach [-COOH]
AND Alcohol, olefinic attach [-OH] AND Aliphatic Nitrogen, one aromatic
attach [-N] AND Aromatic Carbon [C] AND Carbonyl, olefinic attach
[-C(=O)-] AND Carbonyl, one aromatic attach [-C(=O)-] AND Miscellaneous
sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] by Organic
functional groups (US EPA)
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Amine AND Aromatic compound AND
Carbonic acid derivative AND Carboxylic acid AND Carboxylic acid
derivative AND Primary amine AND Primary aromatic amine by Organic
functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Reactive unspecified by Acute
aquatic toxicity MOA by OASIS ONLY
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding alerts for skin sensitization by OASIS v1.4
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as SN2 OR SN2 >> SN2 Reaction at a
sp3 carbon atom OR SN2 >> SN2 Reaction at a sp3 carbon atom >> Activated
alkyl esters and thioesters by Protein binding alerts for skin
sensitization by OASIS v1.4
Domain
logical expression index: "j"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 84.7
Da
Domain
logical expression index: "k"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 309
Da
Description of key information
Biodegradability of 3,5-Diaminobenzoic acid is predicted using QSAR toolbox version 3.4 (2017). Test substance undergoes 33.25% degradation by CO2 evolution parameter in 28 days. Thus, based on percentage degradation, the test chemical 3,5-Diaminobenzoic acid 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 3,5-Diaminobenzoic acid (CAS No. 535-87-5) and the study for its read across substance were reviewed for the biodegradation end point which are summarized as below:
Biodegradability of 3,5-Diaminobenzoic acid (CAS no. 535-87-5) is predicted using QSAR toolbox version 3.4 (2017). Test substance undergoes 33.25% degradation by CO2 evolution parameter in 28 days. Thus, based on percentage degradation, the test chemical 3,5-Diaminobenzoic acid was estimated to be not readily biodegradable in water.
Estimation Programs Interface Suite (EPI suite, 2017) was run to predict the biodegradation potential of the test compound 3,5-Diaminobenzoic acid (CAS no. 535 -87 -5) in the presence of mixed populations of environmental microorganisms. 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 3,5-Diaminobenzoic acid is expected to be not readily biodegradable.
In a weight of evidence study of read across substance m-phenylenediamine (CAS no. 108 -45 -2) which is having a percentage similarity of 50-60% with the target chemical 3,5-Diaminobenzoic acid (J-CHECK, 2016), biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of read across substance m-phenylenediamine (CAS no. 108 -45 -2). 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 read across substance was determined 2, 0 and 0% by BOD, TOC removal and HPLC parameter in 28 days. Thus, based on percentage degradation, m-phenylenediamine is considered to be not readily biodegradable in nature.
Another weight of evidence study (HSDB, 2016) of biodegradation was conducted for 30 days for evaluating the percentage biodegradability of read across substance 3,5-Dichloroaniline (CAS no. 626 -43 -7) which is having a percentage similarity of 50-60% with the target chemical 3,5-Diaminobenzoic acid. The study was performed according to OECD Guideline 301 D (Ready Biodegradability: Closed Bottle Test). Activated sludge was used as a test inoculum. The percentage degradation of read across substance was determined to be 0% by BOD parameter in 30 days. Thus, based on percentage degradation, 3,5 -Dichloroaniline is considered to be not readily biodegradable in nature.
In an additional weight of evidence study (J-CHECK, 2016), biodegradation was conducted for 28 days for evaluating the percentage biodegradability of read across substance 4-Aminoazobenzene (CAS no. 60 -09 -3). 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 read across substance was determined 0% by BOD and HPLC parameter in 28 days. Thus, based on percentage degradation, 4 -Aminoazobenzene is considered to be not readily biodegradable in nature.
On the basis of above results for target and read across substance, it can be concluded that the test substance3,5-Diaminobenzoic acidcan be expected to be not readily biodegradable in nature.
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