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EC number: 202-261-8 | CAS number: 93-60-7
- 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:
- equivalent or similar 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 3.3 with logKow as the primary descriptor.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - IUPAC name: methyl nicotinate
- Molecular formula: C7H7NO2
- Molecular weight: 137.137 g/mol
- Smiles notation: c1(C(OC)=O)cccnc1
- InChl: 1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3
- 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:
- other: BOD
- Key result
- Parameter:
- other: BOD
- Value:
- 68.4
- Sampling time:
- 28 d
- Remarks on result:
- other: Other details not known
- Details on results:
- Test substance undergoes 68.4% degradation by BOD in 28 days.
- Validity criteria fulfilled:
- not specified
- Interpretation of results:
- readily biodegradable
- Conclusions:
- The test chemical Methyl nicotinate was estimated to be readily biodegradable in water.
- Executive summary:
Biodegradability of Methyl nicotinate (CAS no. 93 -60 -7) is predicted using QSAR toolbox version 3.3 with logKow as the primary descriptor (2017). Test substance undergoes 68.4% degradation by BOD in 28 days.Thus, based on percentage degradation, the test chemical Methyl nicotinate was estimated to be readily biodegradable in water.
Reference
The
prediction was based on dataset comprised from the following
descriptors: BOD
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((((((((((((("a"
or "b" or "c" or "d" or "e" )
and "f" )
and "g" )
and "h" )
and "i" )
and "j" )
and "k" )
and ("l"
and (
not "m")
)
)
and ("n"
and (
not "o")
)
)
and "p" )
and ("q"
and (
not "r")
)
)
and ("s"
and (
not "t")
)
)
and ("u"
and (
not "v")
)
)
and ("w"
and "x" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Esters (Acute toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Aryl AND Carboxylic acid ester
AND Pyridine by Organic Functional groups
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Aryl AND Carboxylic acid ester
AND Overlapping groups AND Pyridine by Organic Functional groups (nested)
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aromatic Carbon
[C] AND Aromatic Nitrogen AND Carbonyl, olefinic attach [-C(=O)-] AND
Carbonyl, one aromatic attach [-C(=O)-] AND Ester, aliphatic attach
[-C(=O)O] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic
carbon [=CH- or =C<] AND Pyridine, non fused rings by Organic
functional groups (US EPA)
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Aromatic compound AND Carbonic
acid derivative by Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as days - weeks by Biodeg primary
(Biowin 4) ONLY
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Biodegrades Fast by Biodeg
probability (Biowin 1) ONLY
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Biodegrades Fast by Biodeg
probability (Biowin 2) ONLY
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Biodegrades Fast by Biodeg
probability (Biowin 5) ONLY
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Biodegrades Fast by Biodeg
probability (Biowin 6) ONLY
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Biodegrades Fast by Biodeg
probability (Biowin 7) ONLY
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Not possible to classify
according to these rules by DPRA Cysteine peptide depletion
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as High reactive OR High reactive
>> alpha,beta-carbonyl compounds with polarized multiple bonds OR
Moderate reactive OR Moderate reactive >> Mono-methacrylic acid esters
by DPRA Cysteine peptide depletion
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Moderate binder, OH grooup OR
Non binder, non cyclic structure OR Weak binder, OH group by Estrogen
Receptor Binding
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Phthalate esters (Testicular
toxicity) Rank C by Repeated dose (HESS)
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as No alert found by Respiratory
sensitisation
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
acylation at a carbonyl with a leaving group OR Acylation >> Direct
acylation at a carbonyl with a leaving group >> Phenyl acetates by
Respiratory sensitisation
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding alerts for skin sensitization by OASIS v1.3
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
acylation involving a leaving group OR Acylation >> Direct acylation
involving a leaving group >> Carbamates OR 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 v1.3
Domain
logical expression index: "w"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 122
Da
Domain
logical expression index: "x"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 167
Da
Description of key information
Biodegradability of Methyl nicotinate (CAS no. 93 -60 -7) is predicted using QSAR toolbox version 3.3 with logKow as the primary descriptor (2017). Test substance undergoes 68.4% degradation by BOD in 28 days.Thus, based on percentage degradation, the test chemical Methyl nicotinate was estimated to be readily biodegradable in water.
Key value for chemical safety assessment
- Biodegradation in water:
- readily biodegradable
Additional information
Various predicted data for the target compound Methyl nicotinate (CAS No. 93 -60 -7) and various supporting studies for its read across substance were reviewed for the biodegradation end point which are summarized as below:
In a prediction done by SSS (2017) using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor, percentage biodegradability of test chemicalMethyl nicotinate (CAS No. 93-60-7) was estimated. Test substance undergoes 68.4% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical Methyl nicotinate was estimated to be readily biodegradable in water.
In another prediction using the Estimation Programs Interface Suite (EPI suite, 2017), the biodegradation potential of the test compound Methyl nicotinate (CAS No. 93-60-7) 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 Methyl nicotinate is expected to be readily biodegradable.
In a weight of evidence study from authoritative database (J-CHECK. 2016), experiment was conducted for 28 days for evaluating the percentage biodegradability of read across substance 2 -benzofuran-1(3H)-one (CAS no. 87 -41 -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 to be 95, 96 and 100% by BOD, TOC removal and HPLC parameter in 28 days. Thus, based on percentage degradation, 2 -benzofuran-1(3H)-one is considered to be readily biodegradable in nature.
For another read across chemical Benzoic acid (CAS no. 65 -85 -0), study was conducted for evaluating the percentage biodegradability of read across substance Benzoic acid(HSDB, 2016). Sewage seed was used as a test inoculum. The percentage degradation of read across substance was determined to be 74% by BOD parameter in 5 days. Thus, based on percentage degradation, Benzoic acid is considered to be readily biodegradable in nature.
Another weight of evidence study of biodegradation was conducted for 14 days for evaluating the percentage biodegradability of read across substance Nicotinic acid (CAS no. 59 -67 -6) (OECD SIDS, 1993).The study was performed according to OECD Guideline 301E (Modified screening test) under aerobic conditions. The percentage degradation of read across substance was determined to be 100% by DOC removal in 14 days. Thus, based on percentage degradation, Nicotinic acid is considered to be readily biodegradable in nature.
On the basis of above results for target chemicalMethyl nicotinate(from OECD QSAR toolbox version 3.3 and EPI Suite, 2017) and for its read across substance (from authoritative database HSDB and J-CHECK, 2016 and secondary source OECD SIDS, 1993), it can be concluded that the test substance Methyl nicotinate can be expected to be readily biodegradable in nature.
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