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EC number: 203-203-4 | CAS number: 104-45-0
- 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
Toxicity to aquatic algae and cyanobacteria
Administrative data
Link to relevant study record(s)
- Endpoint:
- toxicity to aquatic algae and cyanobacteria
- Remarks:
- in silico prediction
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- Not applicable.
- Reliability:
- 3 (not reliable)
- 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:
- 1. SOFTWARE- OECD Toolbox
2. MODEL (incl. version number)- V4.1
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCc1ccc(OC)cc1 and CAS RN: 104-45-0
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: EC50; Biomass; Desmodesmus subspicatus, Desmodesmus subspicatus (reportedas Scenedesmus subspicatus), Pseudokirchnerella subcapitata, Scenedesmus capricornutum, Selenastrum capricornutum (new name: Pseudokirchnerella subcapitata); 72h
- Unambiguous algorithm: Linear approximation.EC50 = 0.839 (±1.38) + 1.12 (±0.427) * log Kow, log(1/mol/L)
- Defined domain of applicability: Prediction is within the domain ranges.
- Appropriate measures of goodness-of-fit and robustness and predictivity: The prediction is based on 8 values within range 0.0627 - 94 mg/L
Prediction confidence range (0.95%): ± 1.22 log(1/mol/L)
- Mechanistic interpretation: See attached OECD Toolbox prediction report format for further details.
5. APPLICABILITY DOMAIN
- Descriptor domain: log Kow (calculated). log Kow: from -2.07 to 4.96. EC50: from 3.23 to 6.57 log(1/mol/L) (from 0.0627 to 94 mg/L)
- Structural and mechanistic domains: Acute aquatic toxicity MOA by OASIS (basesurface narcotics). US-EPA New Chemical Categories, chemical elements, structure similarity.
- Similarity with analogues in the training set: See attached OECD Toolbox prediction report format for further details.
Target chemical is in domain. See attached OECD Toolbox prediction report format for further details.
6. ADEQUACY OF THE RESULT
Trend analysis prediction for EC50; Biomass; Desmodesmus subspicatus, Desmodesmus subspicatus (reported as Scenedesmus subspicatus), Pseudokirchnerella subcapitata, Scenedesmus capricornutum,Selenastrum capricornutum (new name: Pseudokirchnerella subcapitata); 72h; predicted result: 4.88 log(1/mol/L), confidence range: (3.66 ; 6.10) at 95.0%. The result is considered adequate. - Guideline:
- other: REACH Guidance on QSARs R.6
- Specific details on test material used for the study:
- SMILES: CCCc1ccc(OC)cc1
CAS RN: 104-45-0 - Key result
- Duration:
- 72 h
- Dose descriptor:
- EC50
- Effect conc.:
- 1.99 mg/L
- Basis for effect:
- biomass
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The OECD Toolbox software prediction for the predicted endpoint 72 hr; EC50; biomass for Scenedesmus subspicatus (new name: Desmodesmus subspicatus) and Pseudokirchnerella subcapitata has a predicted value of 1.99 mg/l. The prediction is based on 8 values within a range of 0.0627 - 94 mg/L.
- Executive summary:
The OECD Toolbox software prediction for the predicted endpoint 72 hr; EC50; biomass for Scenedesmus subspicatus (new name: Desmodesmus subspicatus) and Pseudokirchnerella subcapitata has a predicted value of 1.99 mg/l. The prediction is based on 8 values within a range of 0.0627 - 94 mg/L.
- Endpoint:
- toxicity to aquatic algae and cyanobacteria
- Remarks:
- in silico prediction
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- Not applicable.
- Reliability:
- 3 (not reliable)
- 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:
- 1. SOFTWARE- OECD Toolbox
2. MODEL (incl. version number)- V4.1
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCc1ccc(OC)cc1 and CAS RN: 104-45-0
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: EC50; Growth Rate; Desmodesmus subspicatus, Desmodesmus subspicatus (reported as Scenedesmus subspicatus), Pseudokirchnerella subcapitata, Scenedesmus subspicatus (new name: Desmodesmus subspicatus), Selenastrum capricornutum (new name: Pseudokirchnerella subcapitata); 72h;
- Unambiguous algorithm: Linear approximation.EC50 = 1.04 (±0.823) + 1.09 (±0.297) * log Kow, log(1/mol/L)
- Defined domain of applicability: Prediction is within the domain ranges.
- Appropriate measures of goodness-of-fit and robustness and predictivity: The prediction is based on 7 values within range 0.0627 - 1.3E+03 mg/L
Prediction confidence range (0.95%): ± 1.29 log(1/mol/L)
- Mechanistic interpretation: See attached OECD Toolbox prediction report format for further details.
5. APPLICABILITY DOMAIN
- Descriptor domain: log Kow (calculated). log Kow: from 0.61 to 4.96. EC50: from 1.97 to 6.57 log(1/mol/L) (from 0.0627 to 1.3E+03 mg/L)
- Structural and mechanistic domains: Acute aquatic toxicity MOA by OASIS (base surface narcotics). US-EPA New Chemical Categories (aldehydes, acute toxicity). chemical elements, structure similarity.
- Similarity with analogues in the training set: See attached OECD Toolbox prediction report format for further details.
Target chemical is in domain. See attached OECD Toolbox prediction report format for further details.
6. ADEQUACY OF THE RESULT
Trend analysis prediction for EC50; Growth Rate; Desmodesmus subspicatus, Desmodesmus subspicatus(reported as Scenedesmus subspicatus), Pseudokirchnerella subcapitata, Scenedesmus subspicatus (new name: Desmodesmus subspicatus), Selenastrum capricornutum (new name: Pseudokirchnerella
subcapitata); 72h; predicted result: 4.98 log(1/mol/L), conf.range: (3.69 ; 6.26) at 95.0%. The result is considered adequate. - Guideline:
- other: REACH Guidance on QSARs R.6
- Specific details on test material used for the study:
- SMILES: CCCc1ccc(OC)cc1
CAS RN: 104-45-0 - Key result
- Duration:
- 72 h
- Dose descriptor:
- EC50
- Effect conc.:
- 1.58 mg/L
- Basis for effect:
- growth rate
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The OECD Toolbox software prediction for the predicted endpoint 72 hr; EC50; growth rate for Scenedesmus subspicatus (new name: Desmodesmus subspicatus) and Pseudokirchnerella subcapitata has a predicted value of 1.58 mg/l. The prediction is based on 7 values within a range of 0.0627 - 1.3E+03 mg/L
- Executive summary:
The OECD Toolbox software prediction for the predicted endpoint 72 hr; EC50; growth rate for Scenedesmus subspicatus (new name: Desmodesmus subspicatus) and Pseudokirchnerella subcapitata has a predicted value of 1.58 mg/l. The prediction is based on 7 values within a range of 0.0627 - 1.3E+03 mg/L
- Endpoint:
- toxicity to aquatic algae and cyanobacteria
- Remarks:
- in silico prediction
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- Not applicable.
- Reliability:
- 3 (not reliable)
- 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:
- 1. SOFTWARE- OECD Toolbox
2. MODEL (incl. version number)- V4.1
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCc1ccc(OC)cc1 and CAS RN: 104-45-0
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: EC50; Growth Inhibition; Pseudokirchneriella subcapitata; 72h;
- Unambiguous algorithm: Linear approximation.EC50 = 0.458 (±2.77) + 1.18 (±0.674) * log Kow, log(1/mol/L)
- Defined domain of applicability: Prediction is within the domain ranges.
- Appropriate measures of goodness-of-fit and robustness and predictivity: The prediction is based on 13 values within range 0.031 - 22 mg/L
Prediction confidence range (0.95%): ± 1.15 log(1/mol/L)
- Mechanistic interpretation: See attached OECD Toolbox prediction report format for further details.
5. APPLICABILITY DOMAIN
- Descriptor domain: log Kow (calculated). log Kow: from 3.03 to 4.8. EC50: from 3.91 to 6.76 log(1/mol/L) (from 0.031 to 22 mg/L).
- Structural and mechanistic domains: Acute aquatic toxicity MOA by OASIS (base surface narcotics). US-EPA New Chemical Categories, chemical elements, structure similarity.
- Similarity with analogues in the training set: See attached OECD Toolbox prediction report format for further details.
Target chemical is in domain. See attached OECD Toolbox prediction report format for further details.
6. ADEQUACY OF THE RESULT
Trend analysis prediction for EC50; Growth Inhibition; Pseudokirchneriella subcapitata; 72h; No guideline specified. predicted result: 4.71 log(1/mol/L), conf.range: (3.56 ; 5.87) at 95.0%. The result is considered adequate. - Guideline:
- other: REACH Guidance on QSARs R.6
- Specific details on test material used for the study:
- SMILES: CCCc1ccc(OC)cc1
CAS RN: 104-45-0 - Key result
- Duration:
- 72 h
- Dose descriptor:
- EC50
- Effect conc.:
- 2.91 mg/L
- Basis for effect:
- growth rate
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The OECD Toolbox software prediction for the predicted endpoint 72 hr; EC50; Growth Inhibition; Pseudokirchneriella subcapitata; has a predicted value of 2.91 mg/l. The prediction is based on 13 values within a range of 0.031 -22 mg/l.
- Executive summary:
The OECD Toolbox software prediction for the predicted endpoint 72 hr; EC50; Growth Inhibition; Pseudokirchneriella subcapitata; has a predicted value of 2.91 mg/l. The prediction is based on 13 values within a range of 0.031 -22 mg/l.
Referenceopen allclose all
The OECD Toolbox software prediction for the predicted endpoint 72 hr; EC50; biomass for Scenedesmus subspicatus (new name: Desmodesmus subspicatus) and Pseudokirchnerella subcapitata has a predicted value of 1.99 mg/l. The prediction is based on 8 values within a range of 0.0627 - 94 mg/L.
The OECD Toolbox software prediction for the predicted endpoint 72 hr; EC50; growth rate for Scenedesmus subspicatus (new name: Desmodesmus subspicatus) and Pseudokirchnerella subcapitata has a predicted value of 1.58 mg/l. The prediction is based on 7 values within a range of 0.0627 - 1.3E+03 mg/L
The OECD Toolbox software prediction for the predicted endpoint 72 hr; EC50; Growth Inhibition; Pseudokirchneriella subcapitata; has a predicted value of 2.91 mg/l. The prediction is based on 13 values within a range of 0.031 -22 mg/l.
Description of key information
Data for this endpoint includes 3 QSAR predictions conducted using OECD Toolbox software. The predictions include 72 hour EC50s for Desmodesmus subspicatus and Pseudokirchnerella subcapitata (growth rate and biomass) and a 72 hour EC50 for Pseudokirchnerella subcapitata (growth inhibition). The key value has been selected as it is the most conservative QSAR prediction (1.58 mg/l; 72 hour EC50 for D. subspicatus and P.subcapitata).
Key value for chemical safety assessment
- EC50 for freshwater algae:
- 1.58 mg/L
Additional information
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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