3-phenylpropyl acetate

Toxicity to microorganisms

Link to relevant study record(s)

Reference

Endpoint:

toxicity to microorganisms, other

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:

other: Prediction is done using QSAR Toolbox version 3.4

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:

- Name of test material (as cited in study report): Benzenepropanol, acetate- Molecular formula (if other than submission substance): C11H14O2- Molecular weight (if other than submission substance): 178.23 g/mol- Smiles notation (if other than submission substance): CC(=O)OCCCc1ccccc1- InChI: 1S/C11H14O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3- Substance type: Organic - Physical state: Liquid

Analytical monitoring:

not specified

Details on sampling:

not specified

Vehicle:

not specified

Details on test solutions:

not specified

Test organisms (species):

Tetrahymena pyriformis

Details on inoculum:

not specified

Test type:

static

Water media type:

freshwater

Total exposure duration:

48 h

Remarks on exposure duration:

not specified

Post exposure observation period:

not specified

Hardness:

not specified

Test temperature:

27 deg.C

pH:

not specified

Dissolved oxygen:

not specified

Salinity:

not specified

Conductivity:

not specified

Nominal and measured concentrations:

not specified

Details on test conditions:

not specified

Reference substance (positive control):

not specified

Duration:

48 h

Dose descriptor:

other: IGC50

Effect conc.:

221.286 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") )

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 Aryl AND Carboxylic acid ester by Organic Functional groups

Domain logical expression index: "c"

Referential boundary:The target chemical should be classified as Aryl AND Carboxylic acid ester 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, aliphatic attach [-C(=O)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 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 Non-Metals by Groups of elements

Domain logical expression index: "i"

Referential boundary:The target chemical should be classified as Halogens by Groups of elements

Domain logical expression index: "j"

Referential boundary:The target chemical should be classified as Aryl AND Carboxylic acid ester by Organic Functional groups (nested)

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 Overlapping groups OR tert-Butyl by Organic Functional groups (nested)

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is >= 1.77

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.81

Validity criteria fulfilled:

not specified

Conclusions:

The predicted data from QSAR Toolbox version 3.4 suggests the Inhibition growth concentration (IGC50) for the substance 3-phenylpropyl acetate (CAS no. 122-72-5) was estimated to be 221.285598755 mg/L on micro organism Tetrahymena pyriformis on the basis of growth inhibition effect in static fresh water

Executive summary:

The predicted data from QSAR Toolbox version 3.4 suggests the Inhibition growth concentration (IGC50) for the substance 3-phenylpropyl acetate (CAS no. 122-72-5) was estimated to be 221.285598755 mg/L on micro organism Tetrahymena pyriformis on the basis of growth inhibition effect in static fresh water.

Description of key information

The predicted data from QSAR Toolbox version 3.4 suggests the Inhibition growth concentration (IGC50) for the substance 3-phenylpropyl acetate (CAS no. 122-72-5) was estimated to be 221.285598755 mg/L on micro organism Tetrahymena pyriformis on the basis of growth inhibition effect in static fresh water.

Additional information

Predicted model data and Experimental study result of toxicity to micro organism for the target chemical 3-phenylpropyl acetate (CAS No. 122-72-5) were reviewed to summarize the following information:

 

From predicted model the 48 hrs aquatic toxicity study was predicted to assess toxic effects of the test compound 3-phenylpropyl acetate (CAS No. 122-72-5) and the result were predicted (SSS QSAR Prediction model, 2016). The study was based on the effects of the test compound on Tetrahymena pyriformis micro organism in a static fresh water system. The predicted data suggests the Inhibition growth concentration (IGC50) for the test compound was estimated to be 221.285598755 mg/l on the basis of growth inhibition effect.     

And read across methyl phenylacetate (Cas no. 101-41-7) in experimental study indicate that the impairment growth concentration (IGC50) of Methyl phenylacetate in microorganism [Tetrahymena pyriformis] in a 48 hr study on the basis of growth inhibition effect using a short-term, static protocol was found to be 377 mg/L. (Toxicology methods; Vol. 7, No. 4; Pages 289-309; 1997)

 

Thus based on the above available studies it is concluded that the test substance 3-phenylpropyl acetate (CAS No. 122-72-5) have no concern for aquatic toxicity.