3-phenylpropyl acetate

Short-term toxicity to fish

Link to relevant study record(s)

Reference

Endpoint:

short-term toxicity to fish

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):

Danio rerio (previous name: Brachydanio rerio)

Details on test organisms:

not specified

Test type:

static

Water media type:

freshwater

Total exposure duration:

96 h

Remarks on exposure duration:

not specified

Post exposure observation period:

not specified

Hardness:

not specified

Test temperature:

28 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:

96 h

Dose descriptor:

LC50

Effect conc.:

73.291 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

mortality (fish)

Details on results:

not specified

Results with reference substance (positive control):

not specified

Reported statistics and error estimates:

not specified

Sublethal observations / clinical signs:

The prediction was based on dataset comprised from the following descriptors: LC50
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(not "h")) ) and("i" and(not "j")) ) and("k" and(not "l")) ) and "m") and("n" and "o") )

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 Bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "g"

Referential boundary:The target chemical should be classified as Non-Metals by Groups of elements

Domain logical expression index: "h"

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

Domain logical expression index: "i"

Referential boundary:The target chemical should be classified as Group 14 - Carbon C AND Group 16 - Oxygen O by Chemical elements

Domain logical expression index: "j"

Referential boundary:The target chemical should be classified as Group 15 - Nitrogen N OR Group 15 - Phosphorus P OR Group 16 - Sulfur S by Chemical elements

Domain logical expression index: "k"

Referential boundary:The target chemical should be classified as Esters by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "l"

Referential boundary:The target chemical should be classified as Acrylates OR Methacrylates OR Phenols OR Surfactants-Nonionic OR Vinyl/Allyl Esters by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "m"

Similarity boundary:Target: CC(=O)OCCCc1ccccc1
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "n"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.184

Domain logical expression index: "o"

Parametric boundary:The target chemical should have a value of log Kow which is <= 4.3

Validity criteria fulfilled:

not specified

Conclusions:

The predicted data from QSAR model suggests the lethal concentration (LC50) for the 3-phenylpropyl acetate was estimated to be 73.290802002 mg/L on fish Danio rerio on the basis of mortality effect.

Executive summary:

The predicted data from QSAR model suggests the lethal concentration (LC50) for the test chemical 3-phenylpropyl acetate was estimated to be 73.290802002 mg/L on fish Danio rerio on the basis of mortality effect in static freshwater condition. Thus, based on lethal concentration, it can be concluded that the test chemical 3-Phenylpropyl acetate can be considered as toxic to aquatic organisms and thus can be classified as aquatic chronic category 3. Since the test chemical is readily biodegradable in nature, chemical 3-Phenylpropyl acetate can be considered as non-toxic to fish and thus cannot be classified as hazardous as per the CLP criteria.

Description of key information

The predicted data from QSAR model suggests the lethal concentration (LC50) for the test chemical 3-phenylpropyl acetate was estimated to be 73.290802002 mg/L on fish Danio rerio on the basis of mortality effect in static freshwater condition. Thus, based on lethal concentration, it can be concluded that the test chemical 3-Phenylpropyl acetate can be considered as toxic to aquatic organisms and thus can be classified as aquatic chronic category 3. Since the test chemical is readily biodegradable in nature, chemical 3-Phenylpropyl acetate can be considered as non-toxic to fish and thus cannot be classified as hazardous as per the CLP criteria.

Key value for chemical safety assessment

Fresh water fish

Fresh water fish

Effect concentration:

73.291 mg/L

Additional information

Predicted model data and experimental study results of short term toxicity to fish for the target chemical 3-phenylpropyl acetate (CAS No. 122-72-5) with respective read across were reviewed to summarize the following information:

 

In key study the 96 hrs aquatic toxicity study was predicted to assess toxic effects of the test compound 3-phenylpropyl acetate (CAS No. 103-52-6) and the result were predicted (SSS QSAR Prediction model, 2016). The study was based on the effects of the test compound on Danio rerio fish in a static fresh water system. The predicted data suggests the lethal concentration (LC50) for the test compound was estimated to be 73.290802002 mg/l on the basis of mortality effect.     

  

Other predicted model (ECOSAR v1.1 model, 2016) for target compound 3-phenylpropyl acetate indicate the study which is based on the effects of the test compound on fish in fresh water system. The predicted data suggests the lethal concentration (LC50) was estimated to be 16.249 mg/l on the basis of mortality effect.

 

Thus, based on above predicted lethal concentrations, it can be concluded that test chemical 3-phenylpropyl acetate considered as toxic to fish and thus can be classified as aquatic chronic category 3. Since the chemical 3-phenylpropyl acetate is readily biodegradable in nature it is considered as non-toxic to fish and thus cannot be classified as hazardous as per the CLP criteria.

From peer reviewed journal for read across tert-Butyl acetate (Cas no.540-88-5) Indicate 96 hrs toxicity study was conduct for test substance tert-Butyl acetate on fish Pimephales promelas (Fathead Minnow) by bioassay method.During study 0, 90.8,182,272,363 and 454 mg/l nominal concentrations with 44.8 mg/L CaCO3 hardness, 25 deg.C test temp. , 7.5 Ph, 6.7 mg/L-dissolved oxygen and ALKALINITY: 43.3 mg/L CaCO3 was used in static freshwater.High performance liquid chromatography was used for analytical analysis and The Spearman-Karber method for statistical analysis.In experimental the lethal concentration (LC50) for test substance tert-Butyl acetate was observed to be 327 mg/l with confidence limit 296-362.

Whereas experimental study for read across chemical Benzyl acetate (Cas no. 140-11-4) indicates short term toxicity study to Cyprinus carpio was carried out for 44 hrs. Test was performed under flow through conditions. After exposure of test animal to different dose conc. i.e, at 68, 130 and 146 mg/l of test chemical benzyl acetate, no effects were observed on the test animal. Thus, the NOEC value was consider to be 146 mg/l respectively. (U.S.Fish.Wildl.Serv., Sp.Sci.Rep.- Fish.No.471, Washington, D.C.: 124 p., 1963)

 

Another read across chemical Methyl phenylacetate (Cas no. 101-41-7) indicate the no observed effect concentration (NOEC) value of Methyl phenylacetate in fish[Oncorhynchus mykiss] in a 24 hr study was observed to be 5 mg/L.( Spec.Sci.Rep.Fish.No.207, Fish Wildl.Serv., U.S.D.I., Washington, DC:157 p.)

 

Thus, based on above results, it can be concluded that the target chemical 3-phenylpropyl acetate (CAS No. 122-72-5) can be considered as non-toxic to fish and thus cannot be classified as hazardous as per the CLP criteria.