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EC number: 203-265-2 | CAS number: 105-05-5
- 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
Long-term toxicity to fish
Administrative data
- Endpoint:
- long-term toxicity to fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 010
- Report date:
- 2013
Materials and methods
Test guideline
- Guideline:
- other: QSAR model for Fish, early-life stage toxicity test, model version: 08.12.2010, to predict ecotoxic long-term effects to fish (egg/sac fry, growth inhibition of juvenile fish, early life stage, full life cycle)
- Principles of method if other than guideline:
- QSAR model for Fish, early-life stage toxicity test, model version: 08.12.2010, to predict ecotoxic long-term effects to fish (egg/sac fry, growth inhibition of juvenile fish, early life stage, full life cycle)
Test material
- Reference substance name:
- 1,4-diethylbenzene
- EC Number:
- 203-265-2
- EC Name:
- 1,4-diethylbenzene
- Cas Number:
- 105-05-5
- Molecular formula:
- C10H14
- IUPAC Name:
- 1,4-diethylbenzene
- Details on test material:
- 3D Mol files used for prediction, with descriptor values of 1,4-diethylbenzene:
descriptor name
FHACA Fractional HACA (HACA/TMSA) (AM1): 0
Polarity parameter (AM1) / square distance: 0.03
The octanol/water partition coefficient (calc.): 3.24
SMILES: CCC1=CC=C(CC)C=C1, not used for prediction
InChI: InChI=1S/C10H14/c1-3-9-5-7-10(4-2)8-6-9/h5-8H,3-4H2,1-2H3, not used for prediction
Constituent 1
Results and discussion
Effect concentrationsopen allclose all
- Dose descriptor:
- NOEC
- Effect conc.:
- 419 µg/L
- Remarks on result:
- other: predicted value
- Dose descriptor:
- NOEC
- Effect conc.:
- 0.419 mg/L
- Remarks on result:
- other: predicted value
Any other information on results incl. tables
Applicability domain (OECD principle 3)
a. Domains:
i. descriptor domain: All descriptor values for 1,4-diethylbenzene fall in the applicability domain (training set values ±30%).
ii. structural fragment domain: 1,4-diethylbenzene is structurally similar to the training set compounds, the training set contains compounds featuring benzene rings with short alkyl substitutions. The training set contains compounds of similar size tothe studied molecule.
iii. mechanism domain: 1,4-diethylbenzene is considered to be in the same mechanistic domain as the molecules in the training set as it is structurally similar to the model compounds.
iv. metabolic domain, if relevant: 1,4 -diethylbenzen is considered to be in the same metabolic domain as the molecules in the training set of the model due to structural similarity.
b. Structural analogues:
CAS |
structure |
smiles |
source |
log(NOEC) |
|
exp. |
pred. |
||||
108-88-3 |
Cc1ccccc1 |
training |
1.64 |
1.58 |
|
106-43-4 |
Cc1ccc(cc1)Cl |
training |
1.18 |
0.825 |
|
106-46-7 |
Clc1ccc(cc1)Cl |
training |
0.65 |
0.939 |
c. Considerations on structural analogues:
The experimental fish early-life stage toxicity values for structurally similar compounds are all found close in the same region as the prediction – there is an obvious trend for higher toxic potency for compounds with more hydrophobic groups. The structural analogues are functionally relatively similar to the studied compound. The descriptor values of the analogues are close to those of the studied compound. The analogues are considered to be within the same mechanistic domain. All the analogues are correctly estimated within the model.
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
- Conclusions:
- According to the UN Globally Harmonized System of Classification and Labelling of Chemicals (GHS), since the compound is not readily (bio)degradable, the following classification is available:
Study Category Chronic 1 Category Chronic 2
NOEC (fish) (mg/L) NOEC ≤ 0.1 0.1 ≤ NOEC ≤ 1.0
The predicted value for 1,4-diethylbenzene falls under the “Category Chronic 2” classification.
The corresponding EU grading reads: Harmful to aquatic organisms & May cause long-term adverse effects in the aquatic environment. - Executive summary:
The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5).
The main part of the variance of the endpoint values is covered by the (calculated) octanol/water partition coefficient indicating strong dependence on the hydrophobicity of the compounds. The negative coefficient indicates that compounds of higher logKow values (more hydrophobic) show increased toxicity. The hydrogen bond acceptor and dipolarity properties of molecules leading to specific interactions are described by the other two descriptors (FHACA Fractional HACA (HACA/TMSA) (AM1), Polarity parameter (AM1)/ square distance) and appear as minor correction terms.
The present structure contains only hydrophobic structural features but no long alkyl chains. There are no polar groups to increase water solubility. Overall the size, the structural features and the hydrophobic nature of the compound support the predicted toxic potency.
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