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EC number: 211-402-2 | CAS number: 643-79-8
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Short-term toxicity to fish
Administrative data
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2018-05-29
- 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 adequate and reliable documentation / justification
- Justification for type of information:
- For the endpoint short-term toxicity to fish four different, scientifically valid QSAR models were applied within a weight-of-evidence approach.
- Principles of method if other than guideline:
- QSAR modelling with VEGA QSAR Models, core version 1.2.3.
Models used:
- Fish Acute (LC50) Toxicity classification (SarPy/IRFMN) 1.0.2
- Fish Acute (LC50) Toxicity model (KNN/Read-Across) 1.0.0
- Fish Acute (LC50) Toxicity model (NIC) 1.0.0
- Fathead Minnow LC50 96h (EPA) 1.0.7 - GLP compliance:
- no
- Specific details on test material used for the study:
- Compound SMILES: O=Cc1ccccc1(C=O)
- Analytical monitoring:
- not required
- Vehicle:
- no
- Test organisms (species):
- not specified
- Test type:
- other: QSAR modelling
- Limit test:
- no
- Dose descriptor:
- other: predicted toxicity class
- Effect conc.:
- >= 10 - <= 100 mg/L
- Remarks on result:
- other: QSAR prediction
- Remarks:
- Fish Acute (LC50) Toxicity classification (SarPy/IRFMN) 1.0.2
- Dose descriptor:
- LC50
- Effect conc.:
- 34.92 mg/L
- Nominal / measured:
- estimated
- Basis for effect:
- not specified
- Remarks on result:
- other: QSAR prediction
- Remarks:
- Fish Acute (LC50) Toxicity model (KNN/Read-Across) 1.0.0
- Dose descriptor:
- LC50
- Effect conc.:
- 4.43 mg/L
- Nominal / measured:
- estimated
- Basis for effect:
- not specified
- Remarks on result:
- other: QSAR prediction
- Remarks:
- Fathead Minnow LC50 96h (EPA) 1.0.7
- Dose descriptor:
- LC50
- Effect conc.:
- 89.65 mg/L
- Nominal / measured:
- estimated
- Basis for effect:
- not specified
- Remarks on result:
- other: QSAR prediction
- Remarks:
- Fish Acute (LC50) Toxicity model (NIC) 1.0.0
- Details on results:
- See report attached.
- Sublethal observations / clinical signs:
Fish Acute (LC50) Toxicity classification (SarPy/IRFMN) 1.0.2
Compound: Molecule 0
Compound SMILES: O=Cc1ccccc1(C=O)
Experimental value: -
Predicted toxicity class: Toxic-3 (between 10 and 100 mg/L)
Structural alerts: Toxicity class 3 alert no. 3; Toxicity class 3 alert no. 24
Reliability: the predicted compound is into the Applicability Domain of the model
Remarks: none
Conclusion: The predicted compound is into the Applicability Domain of the model (AD index = 0.954) and thus, the read across assessment supports with a reasonable documentation that the QSAR prediction is realistic. There are chemicals with very good similarity in the training set. All similarity values (n=6) > 0.868 (similarity index= 0.91). All similar chemicals of the training set have an experimental value.
Fish Acute (LC50) Toxicity model (KNN/Read-Across) 1.0.0
Compound: Molecule 0
Compound SMILES: O=Cc1ccccc1(C=O)
Experimental value [-log(mg/L)]: -
Predicted toxicity [-log(mg/L)]: -1.54
Predicted toxicity [mg/L]: 34.92
Molecules used for prediction: 4
Experimental value [mg/L]: -
Reliability: the predicted compound is outside the Applicability Domain of the model
Remarks: none
Conclusion: The predicted compound is outside the applicability domain of the model, nevertheless, the read across assessment supports with a reasonable documentation that the QSAR prediction is realistic. Strongly similar compounds with known experimental values in the training set have been found. All similarity values (n=6) > 0.892 (similarity index= 0.907). The experimental values of the similar compounds (n=6) are between -0.938 [-log(mg/L)] and -2.612 [-log(mg/L)].
Fish Acute (LC50) Toxicity model (NIC) 1.0.0
Compound: Molecule 0
Compound SMILES: O=Cc1ccccc1(C=O)
Experimental value [log(1/(mmol/L))]: -
Predicted fish toxicity [log(1/(mmol/L))]: 0.17
Predicted fish toxicity [mg/L]: 89.65
Molecular Weight: 133.8
Experimental value [mg/L]: -
Reliability: the predicted compound is outside the Applicability Domain of the model
Remarks: none
Conclusion: The predicted compound is outside the applicability domain of the model, nevertheless, the read across assessment supports with a reasonable documentation that the QSAR prediction is realistic. There are chemicals with strong similarity with known experimental value in the training set. All similarity values (n=6) > 0.892 (similarity index= 0.914). All of the chemicals of the training set have a similar fish toxicity.
Fathead Minnow LC50 96h (EPA) 1.0.7
Compound: Molecule 0
Compound SMILES: O=Cc1ccccc1(C=O)
Experimental value [-log(mol/l)]: -
Predicted toxicity [-log(mol/l)]: 4.48
Predicted toxicity [mg/L]: 4.43
Molecular Weight: 133.8
Experimental value [mg/L]: -
Reliability: the predicted compound is outside the Applicability Domain of the model
Remarks: none
Conclusion: The predicted compound is outside the applicability domain of the model, nevertheless, the read across assessment supports with a reasonable documentation that the QSAR prediction is realistic. There are chemicals with very good similarity in the training set. All similarity values (n=6) > 0.861 (similarity index= 0.902). Most of the chemicals of the training set have a similar fish toxicity.
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The lowest estimated LC50 for ortho-phthalaldehyde is 4.43 mg/L using QSAR tool VEGA model Fathead Minnow LC50 96h (EPA) 1.0.7.
- Executive summary:
For the endpoint short-term toxicity to fish four different, scientifically valid QSAR models were applied within a weight-of-evidence approach.
The acute toxicity of ortho-phthalaldehyde to fish was estimated with the models Fish Acute (LC50) Toxicity classification (SarPy/IRFMN) 1.0.2, Fish Acute (LC50) Toxicity model (KNN/Read-Across) 1.0.0, Fish Acute (LC50) Toxicity model (NIC) 1.0.0 and Fathead Minnow LC50 96h (EPA) 1.0.7 implemented in the QSAR tool VEGA.
The following predictions were made:
- Fish Acute (LC50) Toxicity classification (SarPy/IRFMN) 1.0.2: Predicted toxicity [mg/L]: between 10 and 100 mg/L;
- Fish Acute (LC50) Toxicity model (KNN/Read-Across) 1.0.0: Predicted toxicity [mg/L]: 34.92;
- Fish Acute (LC50) Toxicity model (NIC) 1.0.0: Predicted toxicity [mg/L]: 89.65;
- Fathead Minnow LC50 96h (EPA) 1.0.7: Predicted toxicity [mg/L]: 4.43
The most sensitive LC50 value derived is the LC50 of 4.43 mg/L using the Fathead Minnow LC50 96h (EPA) 1.0.7, which is used as key value in a worst-case approach.
This prediction is reliable, it is generated by a scientifically valid model.
Reference
Description of key information
For the endpoint short-term toxicity to fish four different, scientifically valid QSAR models were applied within a weight-of-evidence approach. The lowest estimated LC50 for ortho-phthalaldehyde is 4.43 mg/L using QSAR tool VEGA model Fathead Minnow LC50 96h (EPA) 1.0.7.
Key value for chemical safety assessment
Fresh water fish
Fresh water fish
- Effect concentration:
- 4.43 mg/L
Additional information
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