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EC number: 203-908-7 | CAS number: 111-79-5
- 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: 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 3.3 with logKow as the primary descriptor.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material: methyl (2E)-non-2-enoate
- Molecular formula: C10H18O2
- Molecular weight: 170.25 g/mol
- Smiles notation: C(\C=C\C(OC)=O)CCCCC
- InChl: 1S/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h8-9H,3-7H2,1-2H3/b9-8+
- Substance type: Organic
- Physical state: Liquid - 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:
- 82
- Sampling time:
- 28 d
- Remarks on result:
- other: Other details not known
- Details on results:
- Test substance undergoes 82% degradation by BOD in 28 days.
- Validity criteria fulfilled:
- not specified
- Interpretation of results:
- readily biodegradable
- Conclusions:
- The test chemical methyl (2E)-non-2-enoate was estimated to be readily biodegradable in water.
- Executive summary:
Biodegradability of methyl (2E)-non-2-enoate (CAS no. 111 -79 -5) is predicted using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor. Test substance undergoes 82% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical methyl (2E)-non-2-enoate 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 6 nearest neighbours
Domain logical expression:Result: In Domain
(((((((((("a"
or "b" or "c" or "d" or "e" )
or "f" or "g" or "h" )
and ("i"
and (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and "m" )
and "n" )
and "o" )
and "p" )
and "q" )
and ("r"
and "s" )
)
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 Michael addition AND Michael
addition >> Polarised Alkenes-Michael addition AND Michael addition >>
Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated esters by
DNA binding by OECD
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as High reactive AND High reactive
>> alpha,beta-carbonyl compounds with polarized multiple bonds by DPRA
Cysteine peptide depletion
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Michael Addition AND Michael
Addition >> Michael addition on conjugated systems with electron
withdrawing group AND Michael Addition >> Michael addition on conjugated
systems with electron withdrawing group >> alpha,beta-Carbonyl compounds
with polarized double bonds by Protein binding by OASIS v1.3
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Michael addition AND Michael
addition >> Polarised Alkenes AND Michael addition >> Polarised Alkenes
>> Polarised alkene - esters by Protein binding by OECD
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Class 3 (unspecific reactivity)
by Acute aquatic toxicity classification by Verhaar (Modified)
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Esters by Acute aquatic toxicity
MOA by OASIS
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Esters by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinoneimines OR AN2 >> Michael-type addition, quinoid
structures >> Quinones OR AN2 >> Michael-type addition on alpha,
beta-unsaturated carbonyl compounds OR AN2 >> Michael-type addition on
alpha, beta-unsaturated carbonyl compounds >> Four- and Five-Membered
Lactones OR AN2 >> Nucleophilic addition to alpha, beta-unsaturated
carbonyl compounds OR AN2 >> Nucleophilic addition to alpha,
beta-unsaturated carbonyl compounds >> alpha, beta-Unsaturated Aldehydes
OR AN2 >> Schiff base formation OR AN2 >> Schiff base formation >>
alpha, beta-Unsaturated Aldehydes OR AN2 >> Schiff base formation >>
Polarized Haloalkene Derivatives OR AN2 >> Schiff base formation by
aldehyde formed after metabolic activation OR AN2 >> Schiff base
formation by aldehyde formed after metabolic activation >> Geminal
Polyhaloalkane Derivatives OR AN2 >> Shiff base formation after aldehyde
release OR AN2 >> Shiff base formation after aldehyde release >>
Specific Acetate Esters OR AN2 >> Shiff base formation for aldehydes OR
AN2 >> Shiff base formation for aldehydes >> Geminal Polyhaloalkane
Derivatives OR AN2 >> Shiff base formation for aldehydes >> Haloalkane
Derivatives with Labile Halogen OR AN2 >> Thioacylation via nucleophilic
addition after cysteine-mediated thioketene formation OR AN2 >>
Thioacylation via nucleophilic addition after cysteine-mediated
thioketene formation >> Haloalkenes with Electron-Withdrawing Groups OR
AN2 >> Thioacylation via nucleophilic addition after cysteine-mediated
thioketene formation >> Polarized Haloalkene Derivatives OR Non-covalent
interaction OR Non-covalent interaction >> DNA intercalation OR
Non-covalent interaction >> DNA intercalation >> Amino Anthraquinones OR
Non-covalent interaction >> DNA intercalation >> Coumarins OR
Non-covalent interaction >> DNA intercalation >> DNA Intercalators with
Carboxamide Side Chain OR Non-covalent interaction >> DNA intercalation
>> Fused-Ring Nitroaromatics OR Non-covalent interaction >> DNA
intercalation >> Quinones OR Radical OR Radical >> Generation of
reactive oxygen species OR Radical >> Generation of reactive oxygen
species >> Thiols OR Radical >> Generation of ROS by glutathione
depletion (indirect) OR Radical >> Generation of ROS by glutathione
depletion (indirect) >> Haloalkanes Containing Heteroatom OR Radical >>
Radical mechanism by ROS formation OR Radical >> Radical mechanism by
ROS formation >> Polynitroarenes OR Radical >> Radical mechanism via ROS
formation (indirect) OR Radical >> Radical mechanism via ROS formation
(indirect) >> Amino Anthraquinones OR Radical >> Radical mechanism via
ROS formation (indirect) >> Coumarins OR Radical >> Radical mechanism
via ROS formation (indirect) >> Fused-Ring Nitroaromatics OR Radical >>
Radical mechanism via ROS formation (indirect) >> Geminal Polyhaloalkane
Derivatives OR Radical >> Radical mechanism via ROS formation (indirect)
>> Hydrazine Derivatives OR Radical >> Radical mechanism via ROS
formation (indirect) >> Nitro Azoarenes OR Radical >> Radical mechanism
via ROS formation (indirect) >> Nitroaniline Derivatives OR Radical >>
Radical mechanism via ROS formation (indirect) >> Nitroarenes with Other
Active Groups OR Radical >> Radical mechanism via ROS formation
(indirect) >> Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR
Radical >> Radical mechanism via ROS formation (indirect) >>
p-Substituted Mononitrobenzenes OR Radical >> Radical mechanism via ROS
formation (indirect) >> Quinones OR Radical >> Radical mechanism via ROS
formation (indirect) >> Single-Ring Substituted Primary Aromatic Amines
OR Radical >> ROS formation after GSH depletion (indirect) OR Radical >>
ROS formation after GSH depletion (indirect) >> Quinoneimines OR SN1 OR
SN1 >> Nucleophilic attack after carbenium ion formation OR SN1 >>
Nucleophilic attack after carbenium ion formation >> N-Nitroso Compounds
OR SN1 >> Nucleophilic attack after carbenium ion formation >> Specific
Acetate Esters OR SN1 >> Nucleophilic attack after diazonium or
carbenium ion formation OR SN1 >> Nucleophilic attack after diazonium or
carbenium ion formation >> Nitroarenes with Other Active Groups OR SN1
>> Nucleophilic attack after metabolic nitrenium ion formation OR SN1 >>
Nucleophilic attack after metabolic nitrenium ion formation >> Amino
Anthraquinones OR SN1 >> Nucleophilic attack after metabolic nitrenium
ion formation >> Single-Ring Substituted Primary Aromatic Amines OR SN1
>> Nucleophilic attack after nitrenium and/or carbenium ion formation OR
SN1 >> Nucleophilic attack after nitrenium and/or carbenium ion
formation >> N-Nitroso Compounds OR SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation OR SN1 >> Nucleophilic attack
after reduction and nitrenium ion formation >> Fused-Ring Nitroaromatics
OR SN1 >> Nucleophilic attack after reduction and nitrenium ion
formation >> Nitro Azoarenes OR SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation >> Nitroaniline Derivatives OR SN1
>> Nucleophilic attack after reduction and nitrenium ion formation >>
Nitroarenes with Other Active Groups OR SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation >> Nitrophenols, Nitrophenyl
Ethers and Nitrobenzoic Acids OR SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation >> Polynitroarenes OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
p-Substituted Mononitrobenzenes OR SN2 OR SN2 >> Acylation OR SN2 >>
Acylation >> Specific Acetate Esters OR SN2 >> Acylation involving a
leaving group OR SN2 >> Acylation involving a leaving group >> Geminal
Polyhaloalkane Derivatives OR SN2 >> Acylation involving a leaving group
>> Haloalkane Derivatives with Labile Halogen OR SN2 >> Acylation
involving a leaving group after metabolic activation OR SN2 >> Acylation
involving a leaving group after metabolic activation >> Geminal
Polyhaloalkane Derivatives OR SN2 >> Alkylation, direct acting epoxides
and related OR SN2 >> Alkylation, direct acting epoxides and related >>
Epoxides and Aziridines OR SN2 >> Alkylation, direct acting epoxides and
related after P450-mediated metabolic activation OR SN2 >> Alkylation,
direct acting epoxides and related after P450-mediated metabolic
activation >> Haloalkenes with Electron-Withdrawing Groups OR SN2 >>
Alkylation, nucleophilic substitution at sp3-carbon atom OR SN2 >>
Alkylation, nucleophilic substitution at sp3-carbon atom >> Haloalkane
Derivatives with Labile Halogen OR SN2 >> Alkylation, nucleophilic
substitution at sp3-carbon atom >> Sulfonates and Sulfates OR SN2 >>
Alkylation, ring opening SN2 reaction OR SN2 >> Alkylation, ring opening
SN2 reaction >> Four- and Five-Membered Lactones OR SN2 >> Direct acting
epoxides formed after metabolic activation OR SN2 >> Direct acting
epoxides formed after metabolic activation >> Coumarins OR SN2 >> Direct
acylation involving a leaving group OR SN2 >> Direct acylation involving
a leaving group >> Acyl Halides OR SN2 >> DNA alkylation OR SN2 >> DNA
alkylation >> Alkylphosphates, Alkylthiophosphates and Alkylphosphonates
OR SN2 >> DNA alkylation >> Vicinal Dihaloalkanes OR SN2 >> Internal SN2
reaction with aziridinium and/or cyclic sulfonium ion formation
(enzymatic) OR SN2 >> Internal SN2 reaction with aziridinium and/or
cyclic sulfonium ion formation (enzymatic) >> Vicinal Dihaloalkanes OR
SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >>
Nucleophilic substitution at sp3 Carbon atom >> Haloalkanes Containing
Heteroatom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >>
Specific Acetate Esters OR SN2 >> Nucleophilic substitution at sp3
carbon atom after thiol (glutathione) conjugation OR SN2 >> Nucleophilic
substitution at sp3 carbon atom after thiol (glutathione) conjugation >>
Geminal Polyhaloalkane Derivatives OR SN2 >> Ring opening SN2 reaction
OR SN2 >> Ring opening SN2 reaction >> Sultones OR SN2 >> SN2 at sp3 and
activated sp2 carbon atom OR SN2 >> SN2 at sp3 and activated sp2 carbon
atom >> Polarized Haloalkene Derivatives OR SN2 >> SN2 attack on
activated carbon Csp3 or Csp2 OR SN2 >> SN2 attack on activated carbon
Csp3 or Csp2 >> Nitroarenes with Other Active Groups by DNA binding by
OASIS v.1.3
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Michael addition AND Michael
addition >> Polarised Alkenes-Michael addition AND Michael addition >>
Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated esters by
DNA binding by OECD
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >>
Isocyanates and Isothiocyanates OR Acylation >> Isocyanates and
Isothiocyanates >> Isocyanates OR Acylation >> Isocyanates and
Isothiocyanates >> Isothiocyanates OR Acylation >> P450 Mediated
Activation to Acyl Halides OR Acylation >> P450 Mediated Activation to
Acyl Halides >> 1,1-Dihaloalkanes OR Michael addition >> P450 Mediated
Activation of Heterocyclic Ring Systems OR Michael addition >> P450
Mediated Activation of Heterocyclic Ring Systems >> Furans OR Michael
addition >> P450 Mediated Activation to Quinones and Quinone-type
Chemicals OR Michael addition >> P450 Mediated Activation to Quinones
and Quinone-type Chemicals >> Alkyl phenols OR Michael addition >> P450
Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes OR
Michael addition >> P450 Mediated Activation to Quinones and
Quinone-type Chemicals >> Hydroquinones OR Michael addition >> P450
Mediated Activation to Quinones and Quinone-type Chemicals >>
Methylenedioxyphenyl OR Michael addition >> Polarised Alkenes-Michael
addition >> Alpha, beta- unsaturated amides OR No alert found OR Schiff
base formers OR Schiff base formers >> Direct Acting Schiff Base Formers
OR Schiff base formers >> Direct Acting Schiff Base Formers >> Mono
aldehydes OR SN1 OR SN1 >> Carbenium Ion Formation OR SN1 >> Carbenium
Ion Formation >> Allyl benzenes OR SN1 >> Iminium Ion Formation OR SN1
>> Iminium Ion Formation >> Aliphatic tertiary amines OR SN1 >>
Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >> Aromatic
azo OR SN1 >> Nitrenium Ion formation >> Aromatic nitro OR SN1 >>
Nitrenium Ion formation >> Primary (unsaturated) heterocyclic amine OR
SN1 >> Nitrenium Ion formation >> Primary aromatic amine OR SN1 >>
Nitrenium Ion formation >> Tertiary aromatic amine OR SN2 OR SN2 >> SN2
at an sp3 Carbon atom OR SN2 >> SN2 at an sp3 Carbon atom >> Aliphatic
halides by DNA binding by OECD
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Biodegrades Fast by Biodeg
probability (Biowin 7) ONLY
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Biodegrades Fast by Biodeg
probability (Biowin 6) ONLY
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "p"
Similarity
boundary:Target:
CCCCCCC=CC(=O)OC
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "q"
Similarity
boundary:Target:
CCCCCCC=CC(=O)OC
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 116
Da
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 172
Da
Description of key information
Biodegradability of methyl (2E)-non-2-enoate (CAS no. 111 -79 -5) is predicted using OECD QSAR toolbox version 3.3 (2017) with logKow as the primary descriptor. Test substance undergoes 82% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical methyl (2E)-non-2-enoate 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 (2E)-non-2-enoate (CAS No. 111-79-5) and supporting weight of evidence 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 (2E)-non-2-enoate(CAS No. 111-79-5) was estimated.Test substance undergoes 82% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical methyl (2E)-non-2-enoate 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 compoundmethyl (2E)-non-2-enoate(CAS No. 111-79-5) 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 methyl (2E)-non-2-enoate is expected to be readily biodegradable.
In a supporting weight of evidence study from peer reviewed journal (Alfredo A. Marchetti et. al, 2003) for the read across chemical 1,4-dibutyl (2Z)-but-2-enedioate (CAS no. 105-76-0),biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of read across substance1,4-dibutyl (2Z)-but-2-enedioate. The study was performed according to EPA OPPTS 835.3110 (Ready Biodegradability) and EPA OPPTS 835.3120 (Sealed Vessel Carbon Dioxide Production Test), respectively under aerobic conditions. Aerobic sludge was used as a test inoculum obtained from a municipal wastewater treatment facility in Livermore, CA. Initial test chemical concentration used for the study was50 ng/µl. Microcosms were prepared in 250-ml amber glass bottles fitted with Mininert valves (Supelco, Bellefonte, PA) and consisted of 20 ml of fresh aerobic sludge filtered using Whatman No.1 paper (Whatman Inc., Clifton, NJ), 20 ml of water, and 60 ml of nutrient medium with the following composition: KH2PO4, 85.0 mg/l; K2HPO4, 217.5 mg/l; Na2HPO4.2H2O, 33.4 mg/l; NH4Cl, 0.5 mg/l; CaCl2, 27.5 mg/l; MgSO4.7H2O, 22.5 mg/l; FeCl3.6H2O, 0.25 mg/l. Preparation of the nutrient solution was carried out as that described in the US EPA Ready Biodegradability Method. Abiotic microcosms were autoclaved twice, and sodium azide was added to produce a final concentration of 0.05%.On day 0, the microcosm bottles were purged with CO2-free air obtained by scrubbing air with a saturated NaOH solution. Test compounds were then added in 5-µlinjections using a precision syringe. Microcosms were incubated at 30°C and shaken in a Psychotherm controlled-environment shaker. Active microcosms were prepared in triplicate, and abiotic ones in duplicate. Control microcosms without test compounds were also prepared to determine background production of CO2.Benzene was used as a reference substance for the study.CO2 and test compound measurements were performed on days 0, 3, 6, 8, 10, 15, 20, and 28, respectively. Carbon dioxide was measured as methane in a gas chromatograph model 8610c equipped with a methanizer, a 15-cm silica gel column, and a flame ionization detector (FID). Samples of 1 ml of microcosm headspace were drawn for CO2 measurement; 1 ml of oxygen was injected to replace the extracted air. Samples were introduced in the chromatograph through a 250-µl injection loop after the loop was purged with the 1-ml headspace sample. To keep abiotic microcosms sterile, needles were wiped with 70% ethanol before insertion through the valve septum. Calibrations were made using commercially prepared mixtures of 0.369, 1.010, and 20.010 parts per thousand by volume (pptv) of CO2 in air.Test chemical was measured in the liquid phase. Samples of 200µl were taken from the liquid phase of the microcosms using a syringe. These were centrifuged to remove particulates and aliquots of 2–10µl were analyzed using a Micro-Tech Ultra-Plus HPLC system equipped with an XTerra MS C18 column (3.0×150 mm). Methanol and acetic acid were used in this determination were HPLC grade. Aliquots were eluted at a flow rate of 400µl/min using an isocratic mobile phase consisting of 20% water/methanol (97:2) 0.005 mM in sodium acetate, and 80% methanol/water/acetic acid (95:4:1). Analytes were detected with a mass spectrometer model LCQ using an electrospray interface. Instrument parameters were as follows: capillary temperature of 240°C, source voltage of 4.5 kV, sheath gas of 70 units without auxiliary gas, ion trap injection time of 1000 ms, and a microscan value of 1. Analytes were detected in the pseudo MS/MS mode, isolating sodium ions of TGME [M+ Na]+ at. mass 251.3 and DBM adducts [M +Na] + at. mass 229.3 and detecting the same masses without the addition of collision energy. Reference substance Benzene shows the sharpest increase with a slope greater than 0.16 d/1, reaching approx. 55% mineralization by day 6 but then decreases to approx. 40% mineralization by day 8. The mineralized fraction of test chemical increases at a rate of 0.06 d/1 until day 8 and levels off at 65% mineralization. Test chemical was not detectable in the aqueous phase of the active microcosms starting on day 3 (<0.03 ng/µl). The concentration of test chemical measured in the abiotic microcosms was well below that expected from the amount introduced. Read across substance 1,4-dibutyl (2Z)-but-2-enedioate undergoes 100% primary degradation by test mat. analysis within 3 days and 65% degradation by CO2 evolution parameter in 28 days, respectively. Thus, based on percentage degradation, 1,4-dibutyl (2Z)-but-2-enedioateis considered to be readily biodegradable in nature.
Another biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of the same read across substance 1,4-dibutyl (2Z)-but-2-enedioate (CAS no. 105-76-0) (OECD SIDS, 1996). The study was performed according to OECD Guideline 301 E (Ready biodegradability: Modified OECD Screening Test) under aerobic conditions. Test inoculum was obtained from soil. Initial test substance conc. used was in the range of 31.35 – 31.5 mg/l based on DOC. Sodium benzoate was used as a reference substance for the study. An inoculum obtained from soil was incubated with 1,4 -dibutyl (2Z)-but-2 -enedioate. Reference substance Sodium benzoate undergoes atleast 95% degradation within 28 days. The percentage degradation of read across substance 1,4 -dibutyl (2Z)-but-2 -enedioate was determined to be 70% by DOC removal parameter in 10 days. The pass level for ready biodegradability was reached within 10 days. Thus, based on percentage degradation, 1,4 -dibutyl (2Z)-but-2 -enedioate is considered to be readily biodegradable in nature.
For the sameread across substanceMethyl Octanoate (CAS no. 111-11-5) from secondary source (Robert Murray Gerhold, 1962), biodegradation study was carried out for evaluating the percentage biodegradability of read across chemical Methyl Octanoate. Activated sludge was used as test inoculums obtained from 3 treatment plants of different sizes and designs and fed by different sewage systems. Initial test substance conc. used for the study was 500 mg/l and conc. of the inoculum used was 2,500 mg/l, respectively. Test chemical (substrates) which was poorly soluble in water were made up in 0.1 per cent concentration with distilled water and stored at 6°C until needed, but prior to addition to Warburg flasks the substrate suspensions were shaken so as to achieve an even distribution. Warburg constant temperature respirometer was used as a test vessel. They were modified 125 ml Erlenmeyer flasks fitted with 1.5 ml center-wells and female ground glass joints. Warburg flasks were cleaned by the following procedure: (a) flasks were rinsed once with tap water, and dried In the 103°C oven; (b) flasks were washed with two rinses of chloroform to remove fats and greases, then dried; (c) the flasks were submerged in potassium dichromate cleaning solution for 24 hr, rinsed In the same manner as the pipettes, and dried in an inverted position. Each flask received 10 ml of substrate solution or suspension delivered with a volumetric pipette. Next, 10 ml of blended sludge were added to each flask. The final concentration of substrate was 500 mg/liter. The final concentration of sludge solids was 2500 mg/liter. The control for endogenous respiration contained 10 ml of distilled water and 10 ml of adjusted sludge. Endogenous respiration was defined as the amount of accumulative O2uptake observed in the control flask containing sludge and distilled water. After 10-20 min of shaking for temperature equilibration the flasks were closed off to the atmosphere and shaken for 24 hr at 78 oscillations per min. From 9 to 16 readings were made during each experiment. The terms "percentage oxidized," or "percentage of oxidation," or "X per cent oxidized" mean the ratio of the amount of oxygen taken up by the sludge in the presence of that concentration of the substrate to the amount of oxygen required for complete oxidation of that concentration of substrate, i.e., oxidation to carbon dioxide, water, nitrate, and sulfate. This ratio is also referred to as the "percentage of total theoretical oxygen demand (ThOD). The percentage degradation of read across substance Methyl Octanoate was determined to be 35.4, 50.2 and 27.1%in 24 hr period by using the activated sludge obtained from three different treatment plants and theoretical O2 uptake of the test chemical was determined to be1264 mg/l, respectively. Thus, based on percentage degradation, chemical Methyl Octanoate was considered to be readily biodegradable in nature.
In a supporting weight of evidence study from authoritative database (J-CHECK, 2017 and EnviChem, 2014) for the read across chemical Hedione (CAS no. 24851-98-7), biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of read across substance Hedione. The study was performed according to OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I)). 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 Hedione was determined to be 98, 91 and 100% by BOD, TOC removal and GC parameter in 28 days. Thus, based on percentage degradation, Hedione is considered to be readily biodegradable in nature.
On the basis of above results for target chemicalmethyl (2E)-non-2-enoate(from OECD QSAR toolbox version 3.3 and EPI suite, 2017) and for its read across substance (from peer reviewed journal, authoritative database J-CHECK, EnviChem and secondary source), it can be concluded that the test substancemethyl (2E)-non-2-enoatecan be expected to be readily biodegradable in nature.
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