3-phenylpropyl acetate

Toxicity to aquatic algae and cyanobacteria

Link to relevant study record(s)

Reference

Endpoint:

toxicity to aquatic algae and cyanobacteria

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):

Raphidocelis subcapitata (previous names: Pseudokirchneriella subcapitata, Selenastrum capricornutum)

Details on test organisms:

not specified

Test type:

static

Water media type:

freshwater

Total exposure duration:

72 h

Remarks on exposure duration:

not specified

Post exposure observation period:

not specified

Hardness:

not specified

Test temperature:

24±1 °C.

pH:

7.6-9.4

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:

72 h

Dose descriptor:

EC50

Effect conc.:

55.548 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

growth rate

Details on results:

not specified

Results with reference substance (positive control):

not specified

Reported statistics and error estimates:

not specified

The prediction was based on dataset comprised from the following descriptors: EC50
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") and("f" and(not "g")) ) and("h" and(not "i")) ) and "j") and "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 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 >> Schiff base formation by aldehyde formed after metabolic activation OR AN2 >> Schiff base formation by aldehyde formed after metabolic activation >> Geminal Polyhaloalkane Derivatives OR No alert found OR Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> DNA Intercalators with Carboxamide and Aminoalkylamine Side Chain OR Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Geminal Polyhaloalkane Derivatives OR Radical >> Radical mechanism via ROS formation (indirect) >> Thiols OR SN1 >> Carbenium ion formation OR SN1 >> Carbenium ion formation >> Alpha-Haloethers 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 OR SN2 >> Alkylation >> Alkylphosphates, Alkylthiophosphates and Alkylphosphonates OR SN2 >> Alkylation, direct acting epoxides and related OR SN2 >> Alkylation, direct acting epoxides and related >> Epoxides and Aziridines 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 >> SN2 at sp3-carbon atom OR SN2 >> SN2 at sp3-carbon atom >> Alpha-Haloethers 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 Protein binding by OECD

Domain logical expression index: "i"

Referential boundary:The target chemical should be classified as Acylation OR Acylation >> Direct Acylation Involving a Leaving group OR Acylation >> Direct Acylation Involving a Leaving group >> Acetates OR SN2 OR SN2 >> SN2 reaction at sp3 carbon atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Allyl acetates and related chemicals by Protein binding by OECD

Domain logical expression index: "j"

Referential boundary:The target chemical should be classified as Low (Class I) by Toxic hazard classification by Cramer (extension) ONLY

Domain logical expression index: "k"

Referential boundary:The target chemical should be classified as Class 3 (unspecific reactivity) by Acute aquatic toxicity classification by Verhaar (Modified) ONLY

Domain logical expression index: "l"

Similarity boundary:Target: CC(=O)OCCCc1ccccc1
Threshold=40%,
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 >= 1.57

Domain logical expression index: "n"

Parametric boundary:The target chemical should have a value of log Kow which is <= 4.34

Validity criteria fulfilled:

not specified

Conclusions:

The median Effective concentration (EC50) value for 3-Phenylpropyl acetate on Pseudokirchnerella subcapitata in a 72 hour study was estimated to be55.548 mg/L on the basis of effects on growth rate.

Executive summary:

72 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. The study was based on the effects of the test compound on Pseudokirchnerella subcapitata in a static fresh watersystem. The predicted data suggests the effective concentration (EC50) for thetest compound 3-Phenylpropyl acetate(CAS no. 122 -72 -5) was estimated to be 55.548 mg/l on the basis of growth rate.Thus, based on this value, 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 cateogry 3. Since the test chemical is readily biodegradable in nature, chemical 3-Phenylpropyl acetate can be considered as non-toxic to aquatic organisms and thus cannot be classified as hazardous as per the CLP criteria.

Description of key information

72 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 Pseudokirchnerella subcapitata in a static fresh watersystem. The predicted data suggests the effective concentration (EC50) for the test compound 3-Phenylpropyl acetate (CAS no. 122 -72 -5) was estimated to be 55.548 mg/l on the basis of growth rate. Thus, based on this value, 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 cateogry 3. Since the test chemical is readily biodegradable in nature, chemical 3-Phenylpropyl acetate can be considered as non-toxic to aquatic organisms and thus cannot be classified as hazardous as per the CLP criteria.

Key value for chemical safety assessment

EC50 for freshwater algae:

55.548 mg/L

Additional information

Various predicted data for the target chemical 3-Phenylpropyl acetate(CAS No. 122-72-5) and the study for its read across substance were reviewed to summarize the following information:

 

72 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 Pseudokirchnerella subcapitata in a static fresh water system. The predicted data suggests the effective concentration (EC50) for the test compound 3-Phenylpropyl acetate (CAS no. 122 -72 -5) was estimated to be 55.548 mg/l on the basis of growth rate. Thus, based on this value, 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 cateogry 3. Since the test chemical is readily biodegradable in nature, chemical 3-Phenylpropyl acetate can be considered as non-toxic to aquatic organisms and thus cannot be classified as hazardous as per the CLP criteria.

 

Based on the QSAR prediction done using the EPI Suite ECOSAR version 1.10 (EPI Suite, 2016), the 96 hours EC50 was estimated to be 11.377 mg/l on green algae for substance 3-Phenylpropyl acetate (CAS no. 122 -72 -5) with growth inhibition effects. Thus, based on this value, 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 cateogry 3. Since the test chemical is readily biodegradable in nature, chemical 3-Phenylpropyl acetate can be considered as non-toxic to aquatic organisms and thus cannot be classified as hazardous as per the CLP criteria.

 

The effect of read across substance Methyl phenylacetate, CAS No. 101-41-7 was studied on the growth of fresh water green alga Chlorella vulgaris (UERL study report, Sustainability Support Services (Europe) AB, AT-025/101-41-7/2015, 2015).The study was conducted following OECD guideline 201- Alga growth inhibition test. The read across substance concentration chosen for the study were 6.25 mg/l, 12.5 mg/l, 25 mg/l, 50 mg/l, 100 mg/l and 200 mg/l were prepared using stock solution of Methyl phenylacetate using de-ionized water. The green alga was exposed to the test concentration for a period of 72 hours to observe average specific growth rate and % growth inhibition under the effect of read across substance. EC50 calculated graphically through probit analysis was observed to be 220.89 mg/l. Thus, based on this value, it can be concluded that the chemical Methyl phenylacetate can be considered as non-toxic to aquatic organisms and thus cannot be classified as hazardous as per the CLP criteria.

A 72 h algae inhibition test was conducted according to the OECD Guideline 201 (Alga, Growth Inhibition Test) (A.M. Api, et. al; 2015). Based on the effect on growth rate of the test organism, the 72 hrs EC50 value was determined to be 110 mg/l, respectively. Thus, based on the EC50 value, it can be concluded that the read across substance Benzyl acetate (CAS no. 140-11-4) can be considered as non-toxic to aquatic organisms and thus cannot be classified as hazardous as per the CLP criteria.

Short term toxicity to Scenedesmus subspicatus (green algae) study was carried out for 30 or 60 mins (Monika Nendzal and Andrea Wenzel, 2006). The study was based on the effects of the read across compound tert-Butyl acetate (CAS no. 540-88-5) on Scenedesmus subspicatus in a static fresh water system. Inhibition of photosynthesis (EC50) was determined from effects on O2-production in unicellular green algae Scenedesmus subspicatus, cultured according to OECD-Guideline No. 201 [20]. 5 ml of algae suspension (2 million cells/ml) were collected on a filter paper disk (diameter 13 mm). After incubation in test solution for 30 or 60 min, the disk was placed on top of the electrode of the measuring chamber (PHOSY-Mess 2000, Specht, Germany). The Clark-electrode was placed in the measuring chamber (25°C, 100% exposure (ca. 1.9 klux), measuring solution: 0.05 M KHCO3). After a dark phase of 5 min (O2 fell to nearly 0 mg/l), the O2-production [mg/l] was recorded for 14 min.

On the basis of inhibition of photosynthesis of the test organism Scenedesmus subspicatus (green algae), the EC50 value was determined to be 1500 mg/l, respectively. Thus, based on this value, it can be concluded that the substance tert-Butyl acetate can be considered as non-toxic to aquatic organisms and thus cannot be classified as hazardous as per the CLP criteria.

Short term toxicity to Chlorella zofingiensis (green algae) study was carried out for 24 hrs (GSBL database, 2016). The study was based on the effects of the read across compound tert-Butyl acetate (CAS no. 540-88-5) on Chlorella zofingiensis in a static fresh water system. On the basis of assimilation of the test organism Chlorella zofingiens is (green algae),the 24 hr EC10 and EC50 value was determined to be 280 and 1300 mg/l, respectively. Thus, based on this value, it can be concluded that the substance tert-Butyl acetate can be considered as non-toxic to aquatic organisms and thus cannot be classified as hazardous as per the CLP criteria.

 

Based on the overall reported results for target and its read across substance, it can be concluded that the test substance 3-Phenylpropyl acetate can be considered asnon-toxic to aquatic organisms and thus cannot be classified as hazardous as per the CLP criteria.