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EC number: 205-413-1 | CAS number: 140-39-6
- 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
Toxicity to microorganisms
Administrative data
Link to relevant study record(s)
- Endpoint:
- toxicity to microorganisms
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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:
- no guideline available
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.4
- GLP compliance:
- no
- Specific details on test material used for the study:
- CAS number: 140-39-6
EC number: 205-413-1
- Name of test material (as cited in study report): p-tolyl acetate
- Molecular formula (if other than submission substance): C9H10O2
- Molecular weight (if other than submission substance): 150.176 g/mol
- Smiles notation (if other than submission substance): c1(ccc(C)cc1)OC(C)=O
- InChI: 1S/C9H10O2/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3
- Substance type: Organic
- Physical state: Liquid - Analytical monitoring:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- Tetrahymena pyriformis
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Hardness:
- No data
- Test temperature:
- 26 Deg.C
- pH:
- 7.1-7.6
- Dissolved oxygen:
- No data
- Salinity:
- No data
- Conductivity:
- No data
- Nominal and measured concentrations:
- No data
- Details on test conditions:
- No data
- Reference substance (positive control):
- not specified
- Duration:
- 48 h
- Dose descriptor:
- other: IGC50
- Effect conc.:
- 1 102.99 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- growth inhibition
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The inhibition growth concentration (IGC50) value of p-tolyl acetate in microorganism (Tetrahymena pyriformis) on the basis of growth inhibition effect was estimated to be 1102.99 mg/L.
- Executive summary:
A study was predicted using OECD QSAR toolbox version 3.4(2017), to assess the toxicity effect of p-tolyl acetate in microorganism (tetrahymena pyriformis) in a 48 hours of exposure. The inhibition growth concentration (IGC50) value of p-tolyl acetate in microorganism (Tetrahymena pyriformis) on the basis of growth inhibition effect was estimated to be 1102.99 mg/L. Thus, it can be concluded that the test substance p-tolyl acetate (CAS No. 140 -39 -6) does not exhibit any toxicity effect to microorganism.
Reference
The
prediction was based on dataset comprised from the following
descriptors: IGC50
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 (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and "l" )
and ("m"
and "n" )
)
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 Acetoxy AND Alkyl arenes AND
Aryl AND Carboxylic acid ester by Organic Functional groups
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Alkyl arenes AND Carboxylic acid
ester AND Overlapping groups 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 Carbonyl, aliphatic attach [-C(=O)-] AND Ester, aromatic attach
[-C(=O)O] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic
carbon [=CH- or =C<] AND Oxygen, one aromatic attach [-O-] AND Oxygen,
two olefinic attach [-O-] 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 AND Carboxylic acid derivative AND Carboxylic acid ester
by Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as AN2 AND AN2 >> Shiff base
formation after aldehyde release AND AN2 >> Shiff base formation after
aldehyde release >> Specific Acetate Esters AND SN1 AND SN1 >>
Nucleophilic attack after carbenium ion formation AND SN1 >>
Nucleophilic attack after carbenium ion formation >> Specific Acetate
Esters AND SN2 AND SN2 >> Acylation AND SN2 >> Acylation >> Specific
Acetate Esters AND SN2 >> Nucleophilic substitution at sp3 Carbon atom
AND SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Specific
Acetate Esters by DNA binding by OASIS v.1.4
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as AN2 >> Michael-type addition,
quinoid structures OR AN2 >> Michael-type addition, quinoid structures
>> Quinones and Trihydroxybenzenes OR AN2 >> Michael-type conjugate
addition to activated alkene derivatives OR AN2 >> Michael-type
conjugate addition to activated alkene derivatives >> Alpha-Beta
Conjugated Alkene Derivatives with Geminal Electron-Withdrawing Groups
OR AN2 >> Shiff base formation for aldehydes OR AN2 >> Shiff base
formation for aldehydes >> Haloalkane Derivatives with Labile Halogen OR
No alert found OR Non-covalent interaction OR Non-covalent interaction
>> DNA intercalation OR Non-covalent interaction >> DNA intercalation >>
Quinones and Trihydroxybenzenes OR Radical OR Radical >> Radical
mechanism via ROS formation (indirect) OR Radical >> Radical mechanism
via ROS formation (indirect) >> p-Substituted Mononitrobenzenes OR
Radical >> Radical mechanism via ROS formation (indirect) >> Quinones
and Trihydroxybenzenes OR Radical >> Radical mechanism via ROS formation
(indirect) >> Single-Ring Substituted Primary Aromatic Amines OR SN1 >>
Nucleophilic attack after nitrenium ion formation OR SN1 >> Nucleophilic
attack after nitrenium ion formation >> Single-Ring Substituted Primary
Aromatic Amines OR SN1 >> Nucleophilic attack after reduction and
nitrenium ion formation OR SN1 >> Nucleophilic attack after reduction
and nitrenium ion formation >> p-Substituted Mononitrobenzenes OR SN2 >>
Acylation involving a leaving group OR SN2 >> Acylation involving a
leaving group >> Haloalkane Derivatives with Labile Halogen OR SN2 >>
Alkylation, nucleophilic substitution at sp3-carbon atom OR SN2 >>
Alkylation, nucleophilic substitution at sp3-carbon atom >> Haloalkane
Derivatives with Labile Halogen by DNA binding by OASIS v.1.4
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as 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: "j"
Referential
boundary: The
target chemical should be classified as Acetoxy AND Alkyl arenes AND
Aryl AND Carboxylic acid ester by Organic Functional groups
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Alkane, branched with tertiary
carbon OR Fused carbocyclic aromatic OR Isopropyl OR Naphtalene OR
tert-Butyl by Organic Functional groups
Domain
logical expression index: "l"
Similarity
boundary:Target:
Cc1ccc(OC(C)=O)cc1
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "m"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.859
Domain
logical expression index: "n"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.34
Description of key information
A study was predicted using OECD QSAR toolbox version 3.4(2017), to assess the toxicity effect of p-tolyl acetate in microorganism (tetrahymena pyriformis) in a 48 hours of exposure. The inhibition growth concentration (IGC50) value of p-tolyl acetate in microorganism (Tetrahymena pyriformis) on the basis of growth inhibition effect was estimated to be 1102.99 mg/L. Thus, it can be concluded that the test substance p-tolyl acetate (CAS No. 140 -39 -6) does not exhibit any toxicity effect to microorganism.
Key value for chemical safety assessment
Additional information
Two weight of evidence data were summaries for toxicity to micro organism with one predicted data for target chemical p-tolyl acetate (CAS no.140-39-6) and one experimental study of read across Phenyl acetate (122-79-2).
For target chemical, a study was predicted using OECD QSAR toolbox version 3.4(2017), to assess the toxicity effect of p-tolyl acetate in microorganism (tetrahymena pyriformis) in a 48 hours of exposure. The inhibition growth concentration (IGC50) value of p-tolyl acetate in microorganism (Tetrahymena pyriformis) on the basis of growth inhibition effect was estimated to be 1102.99 mg/L. Thus, it can be concluded that the test substance p-tolyl acetate (CAS No. 140 -39 -6) does not exhibit any toxicity effect to microorganism.
Other evidence from read across Phenyl acetate (Cas no. 122-79-2) experimental study which indicate that the toxicity study for micro organism Uronema parduczi (Ciliate) was conduct for exposure period of 20 hrs. The effect concentration was observed to be 17 mg/l on the basis of population effect. (ECOTOX database; 2017)
Thus, based on the above weight of evidences it can be considered that p-tolyl acetate (CAS no.140-39-6) may have no concern for micro organism toxicity.
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