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Short-term toxicity to aquatic invertebrates

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Reference
Endpoint:
short-term toxicity to aquatic invertebrates
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Data is from danish QSAR.
Reference:
Composition 0
Qualifier:
according to
Guideline:
other: as mentioned below
Principles of method if other than guideline:
Structures and SMILES of chemical were used for QSAR prediction. QSAR identifier Battery model which is an average of leadscope and SciQSAR. Danish QSAR.
Leadscope Enterprise model (Leadscope Enterprise version 3.1.1-10. ) and SciMatics SciQSAR model (SciMatics SciQSAR version 2.3.0.0.12.) were used for acute toxicity . Leadscope model is a continuous (Q) SAR model based on structural features and numeric molecular descriptors having 146 descriptors and SciMatics SciQSAR model is a continuous (Q) SAR model based on calculated 17 molecular descriptors.

The applicability domain of the both models depends on First, the logP value of the query compound should fall within the logP interval of the model’s training set [-4.47;7]. Secondly, only predictions that fall within the response variable EC50 interval (μM) [0.00006; 810936.20] of the model’s training set are considered reliable and therefore accepted.

Limit of applicability of structures are applied to the organic substances with an unambiguous structure, i.e. so called discrete organics defined as: organic compounds with a defined two dimensional (2D) structure containing at least two carbon atoms, only certain atoms (H, Li, B, C, N, O, F, Na, Mg, Si, P, S, Cl, K, Ca, Br, and I), and not mixtures with two or more ‘big components’ when analyzed for ionic bonds. Structures with less than two carbon atoms or containing atoms not in the list above (e.g. heavy metals) are rendered out as not acceptable for further QSAR processing.
GLP compliance:
not specified
Test material information:
Composition 1
Specific details on test material used for the study:
- IUPAC name: 2-phenylethyl 2-hydroxybenzoate
- Common name: Phenethyl salicylate
- Molecular formula: C15H14O3
- Molecular weight : 242.2726 g/mol
- Smiles notation : c1ccc(cc1)CCOC(=O)c2ccccc2O
- InChl: 1S/C15H14O3/c16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2
- Substance type: Organic
- Physical state: Solid
Analytical monitoring:
not specified
Details on sampling:
No data available
Vehicle:
not specified
Details on test solutions:
No data available
Test organisms (species):
Daphnia magna
Details on test organisms:
No data available
Test type:
static
Water media type:
freshwater
Total exposure duration:
48 h
Remarks on exposure duration:
No data available
Post exposure observation period:
No data available
Hardness:
No data available
Test temperature:
No data available
pH:
No data available
Dissolved oxygen:
No data available
Salinity:
No data available
Conductivity:
No data available
Nominal and measured concentrations:
No data available
Details on test conditions:
No data available
Reference substance (positive control):
not specified
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
4.915 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
mobility
Remarks on result:
other: Estimated data
Details on results:
No data available
Results with reference substance (positive control):
No data available
Reported statistics and error estimates:
No data available
Validity criteria fulfilled:
not specified
Conclusions:
Based on the QSAR prediction done using the Danish (Q)SAR Database, the 48 hours EC50 was estimated to be 4.915 mg/l on Daphnia Magna for substance Phenethyl salicylate with immobilization effects. Thus based on this value it can be concluded that the substance can be classified toxic as per the criteria of CLP regulation.
Executive summary:

Based on the average value of both models ( Leadscope Enterprise model and SciMatics SciQSAR model), the result were predicted in Battery model. Based on the Danish (Q)SAR Database, the 48 hours EC50 was estimated to be 4.915 mg/l on Daphnia Magna for substance Phenethyl salicylate with immobilization effects. Thus based on this value it can be concluded that the substance can be classified as toxic and can be classified in aquatic chronic 2 category as per the criteria of CLP regulation.

Description of key information

Based on the average value of both models ( Leadscope Enterprise model and SciMatics SciQSAR model), the result were predicted in Battery model. Based on the Danish (Q)SAR Database, the 48 hours EC50 was estimated to be 4.915 mg/l on Daphnia Magna for substance Phenethyl salicylate with immobilization effects. Thus based on this value it can be concluded that the substance can be classified as toxic and can be classified in aquatic chronic 2 category as per the criteria of CLP regulation.

Key value for chemical safety assessment

EC50/LC50 for freshwater invertebrates:
4.915 mg/L

Additional information

Based on the various experimental data and predicted data for the target chemicalPhenethyl Salicylate studyhave been reviewed to determine the toxic nature ofPhenethyl Salicylate. The studies are as mentioned below:

 

In the first weight of evidence study, for Phenethyl Salicylate (87-22-9) 2017, Based on the average value of both models ( Leadscope Enterprise model and SciMatics SciQSAR model), the result were predicted in Battery model. Based on the Danish (Q)SAR Database, the 48 hours EC50 was estimated to be 4.915 mg/l on Daphnia Magna for substance Phenethyl salicylate with immobilization effects. Thus based on this value it can be concluded that the substance can be classified as toxic and can be classified in aquatic chronic 2 category as per the criteria of CLP regulation.

 

In another weight of evidence study for the for target chemical (87-22-9), ACD labs predicted median Lethal Concentration (LC50) of daphnia magna using v5.0.0.184. The value is supported by estimated Reliability Index (RI). Based on this, the LC50 value for test item Phenethyl salicylate was predicted to be 1.2 mg/l for Daphnia magna. On the basis of predicted value it can be concluded that the substance Phenethyl salicylate is considered to be toxic to aquatic environment and can be classified in aquatic chronic 2 as per the criteria mentioned in CLP regulation.

Similarly third weight of evidence study for target chemical (87-22-9), QSAR 2017. Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on daphnia magna was predicted for Target substance Phenethyl Salicylate (87-22-9). EC50 value was estimated to be 3.4957 mg/l for Species daphnia magna for 48 hrs duration when exposed to Phenethyl Salicylate. Based on this value it can be concluded that the substance Phenethyl Salicylate is considered as toxic to aquatic environment as per the criteria mentioned in CLP regulation.

Similarly in the fourth weight of evidence study for RA chemical Butyl benzyl phthalate (86-58-7) which takes on the basis of structurally similarities from HSDB supports the toxic classification of chemical. Determination of short term toxicity of Butyl benzyl phthalate to daphnia magna for 24 hrs. Experiment performed by static method, to evaluate the toxicity and also other changes on the growth and movement of daphnia magna. After 24 hrs test organism unable to move, they was in the state of immobility and the effect concentration EC50 was 3.8 mg/l. Based on the immobilization and intoxication of daphnia magna due to the contact with chemical the EC50 was 3.8 mg/l. and thus Butyl benzyl phthalate was toxic and can be consider in aquatic chronic category 2 as per the CLP classification criteria.

 

By considering another RA chemical i.e Fifth weight of evidence study was Phenyl salicylate (118-55-8) from GSBL, 2017. Determination of short term toxicity of Phenyl salicylate to Aplexa hypnorum for 96 hrs. Static method was used for the study and total 20 Aplexa hypnorum was added in each test vessel including control also. Effect was measured in the interval of 24 hrs. Based on the mortality of daphnia magna due to the Phenyl salicylate, the LC50 was 3.44 mg/l.

 

Thus based on the data for target chemicalPhenethyl Salicylate (87-22-9) from various data bases, Phenethyl Salicylate was consider as toxic at environmentally relevant concentrations and can be classified in aquatic chronic 2 category as per the CLP classification criteria.