p-tolyl acetate

Toxicity to microorganisms

Link to relevant study record(s)

Reference

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

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

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.

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.

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.