Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 228-958-7 | CAS number: 6379-72-2
- 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:
- From 2015-08-04 to 2015-08-05
- 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:
- 1. SOFTWARE
iSafeRat® HA-QSAR toolbox v1.1
2. MODEL (incl. version number)
iSafeRat® High Accuracy QSAR – version 1.4
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O(c(c(OC)cc(c1)C=CC)c1)C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
5. APPLICABILITY DOMAIN
See attached QPRF
6. ADEQUACY OF THE RESULT
See attached QPRF - Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 203 (Fish, Acute Toxicity Test)
- Deviations:
- not applicable
- Remarks:
- (QSAR model)
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- EU Method C.1 (Acute Toxicity for Fish)
- Deviations:
- not applicable
- Remarks:
- (QSAR model)
- Principles of method if other than guideline:
- The purpose of this QSAR is to accurately predict the acute toxicity to fish as would be expected in a laboratory experiment following OECD Guideline 203 and EC method C.1 for specific, named modes of action (e.g. non-polar narcotics) to provide a value that can effectively replace a 96-hour LC50 value from an experimental study. The regression based method used to achieve this has been fully validated following the OECD (2004) recommendations (refer to the QMRF with JRC QMRF identifier: Q19-46-51-448 for further details).
- GLP compliance:
- no
- Specific details on test material used for the study:
- - Mode of action: non-polar narcotic (MOA 1)
- Water solubility: 297 mg/L (from experimental study) - Analytical monitoring:
- no
- Details on sampling:
- Not applicable
- Vehicle:
- no
- Details on test solutions:
- Not applicable
- Test organisms (species):
- other: Danio rerio, Oncorhynchus mykiss, Lepomis macrochirus, Pimephales promelas, Oryzias latipes, Leuciscus idus
- Details on test organisms:
- Results from the following species were used in the regression: Danio rerio, Oncorhynchus mykiss, Lepomis macrochirus, Pimephales promelas, Oryzias latipes, Leuciscus idus.
Following the principles of Phase Equilibrium Thermodynamics, for narcotic substances, no difference in relationship between solubility and ecotoxicity between fish freshwater species is expected. Any observed differences may be attributed to lifestyle related parameters (e.g. relative differences in storage lipid content between species) and relative duration of study versus bodysize rather than to a specific toxic mechanism causing species differences. In this case, for MOA 1, no differences were observed in activity based toxicity for the species used. - Test type:
- other: QSAR
- Water media type:
- freshwater
- Limit test:
- no
- Total exposure duration:
- 96 h
- Remarks on exposure duration:
- none
- Post exposure observation period:
- None
- Hardness:
- The QSAR is based on data from studies performed at acceptable hardness to ensure control survival.
- Test temperature:
- The temperatures varied from approximately 14 to 25 °C depending on the fish species used to construct the algorithm. While it is recognized that this may contribute to some extent to the variability of the LC50 values found in experimental data, KREATiS has not observed a clear trend suggesting that normalization to temperature would necessarily improve the algorithm (say for trout as opposed to warm water species) for monoconstituents. Nevertheless, this is a recognized area for further research by KREATiS.
- pH:
- The QSAR is based on data from studies performed with measured pHs between 6.0 - 8.5.
- Dissolved oxygen:
- The QSAR is based on data from studies performed at acceptable oxygen concentrations (generally >60%).
- Salinity:
- Not applicable
- Nominal and measured concentrations:
- The QSAR is based on data from studies performed using measured concentrations or with acceptable stability.
- Details on test conditions:
- A variety of test designs were accepted: Preferentially results from a semi-static with daily renewal of test solutions and the control or from a flow-through test were used. However, for stable, low volatility substances a static design was accepted (preferably accompanied by analytical measurements over the study period). For suspected volatile substances only tests performed in closed vessels were accepted unless accompanying analytical monitoring proved such a design was not necessary.
- Reference substance (positive control):
- no
- Remarks:
- (QSAR model)
- Key result
- Duration:
- 96 h
- Dose descriptor:
- LC50
- Effect conc.:
- 12 mg/L
- Nominal / measured:
- meas. (not specified)
- Conc. based on:
- test mat.
- Basis for effect:
- mortality (fish)
- Remarks on result:
- other: 95% CL: 11-14 mg/L
- Details on results:
- The predicated value is reliable since the test substance falls within the applicability domain of the model. The water solubility value of the test substance is within descriptor domain of the model between log water solubility (in log (mol/L)) of -4.63 to -0.87. Moreover the test substance is attributed to the class of non-polar narcotic compounds (MOA 1).
- Results with reference substance (positive control):
- Not applicable
- Reported statistics and error estimates:
- 95% CL: 11-14 mg/L
QSAR statistical parameters are given in the QMRF and the QPRF - Sublethal observations / clinical signs:
No additional information
- Validity criteria fulfilled:
- yes
- Remarks:
- The substance falls into the applicability domains of the QSAR model.
- Conclusions:
- The 96-h LC50 based on mortality and measured concentrations was determined to be 12 mg/L with 95%-Confidence Limit between 11 and 14 mg/L.
- Executive summary:
A QSAR prediction was performed to assess the acute toxicity of the test substance to fish. This QSAR has been validated to be compliant with the OECD recommendations for QSAR modelling (OECD, 2004) and predicts the endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following OECD Guideline 203. The criterion predicted was the LC50 (Median Lethal Concentration), a statistically derived concentration which is expected to cause mortality in 50% of test animals within a period of 96 hours.
The acute toxicity to fish was determined using a validated QSAR for the Mode of Action in question, (MOA 1, non-polar narcosis). The QSAR is based on validated data for a training set of 67 chemicals derived from 96-hour tests on fish, for which the concentrations of the test substance had been determined by chemical analyses over the test period. The water solubility of the substance given as input was experimentally measured at 297 mg/L.The substance falls within the applicability domain of the model as demonstrated in the QPRF.
The 96-h LC50 based on mortality and measured concentrations was determined to be 12 mg/L with 95%-Confidence Limit between 11 and 14 mg/L.
- Endpoint:
- short-term toxicity to fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- Run on 2015-09
- 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:
- 1. SOFTWARE
ECOSAR
2. MODEL (incl. version number)
ECOSAR v1.11
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O(c(c(OC)cc(c1)C=CC)c1)C
log Kow: 2.9 (experimental result)
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Acute toxicity to fish (lethality).
- Unambiguous algorithm: Linear regression QSAR; Log 96h-LC50 (mmol/L) = -0.8981*log Kow + 1.7108. To convert the LC50 from mmol/L to mg/L, multiply by the molecular weight of the compound.
- Defined domain of applicability: Applicable to chemicals with log Kow less than 5.0 and molecular weight less than 1000 g/mol. The model can be suitable for chemicals class of Neutral Organics.
- Appropriate measures of goodness-of-fit and robustness and predictivity: N = 296+55 and the coefficient of determination R² = 0.878.
- Mechanistic interpretation: related to the partitioning of the substance from water into the organisms lipid phase.
5. APPLICABILITY DOMAIN
Applicable to chemicals with log Kow less than 5.0 and molecular weight less than 1000 g/mol. The model can be suitable for chemicals class of Neutral Organics.
6. ADEQUACY OF THE RESULT
The substance falls within the applicability domain described above and therefore the predicted value can be considered reliable.
For more information, see Neutral Organics SAR document in "Attached background material". - Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs R.6, May 2008
- Deviations:
- no
- Principles of method if other than guideline:
- See attached QPRF.
- GLP compliance:
- no
- Remarks:
- (not relevant)
- Specific details on test material used for the study:
- - log Kow: 2.9 (experimental result)
- Details on sampling:
- Not applicable
- Details on test solutions:
- Not applicable
- Test organisms (species):
- no data
- Details on test organisms:
- None
- Test type:
- not specified
- Water media type:
- not specified
- Total exposure duration:
- 96 h
- Remarks on exposure duration:
- none
- Post exposure observation period:
- Not applicable
- Hardness:
- Not applicable
- Test temperature:
- Not applicable
- pH:
- Not applicable
- Dissolved oxygen:
- Not applicable
- Salinity:
- Not applicable
- Nominal and measured concentrations:
- Not applicable
- Details on test conditions:
- Not applicable
- Key result
- Duration:
- 96 h
- Dose descriptor:
- LC50
- Effect conc.:
- 22.8 mg/L
- Remarks on result:
- other: ECOSAR Class: Neutral Organics
- Details on results:
- Validity of model:
1. Defined Endpoint: Acute toxicity to fish (lethality).
2. Unambigous algorithm: Linear regression QSAR; Log 96h-LC50 (mmol/L) = -0.8981*log Kow + 1.7108. To convert the LC50 from mmol/L to mg/L, multiply by the molecular weight of the compound.
3. Applicability domain: applicable to chemicals with log Kow less than 5.0 and molecular weight less than 1000 g/mol. The model can be suitable for chemicals class of neutral organic.
4. Statistical characteristics: N = 296+55 and the coefficient of determination R² = 0.878.
5. Mechanistic interpretation: related to the partitioning of the substance from water into the organisms lipid phase.
Adequacy of prediction: the substance falls within the applicability domain described above and therefore the predicted value can be considered reliable.
For more information, see Neutral Organics SAR document in "Attached background material". - Results with reference substance (positive control):
- Not applicable
- Reported statistics and error estimates:
- N = 296+55 and the coefficient of determination R² = 0.878.
- Sublethal observations / clinical signs:
No additional information
- Validity criteria fulfilled:
- yes
- Conclusions:
- The substance was predicted to have a LC50 value of 22.8 mg/L to fish after 96h exposure. The substance falls within the applicability domain and therefore the predicted value can be considered reliable.
- Executive summary:
The acute toxicity to fish was estimated using the ECOSAR v1.11 QSAR model available from the U.S. EPA. The estimation 96h-LC50 was 22.8 mg/L (Neutral Organics class), calculated from a measured log Kow value at 2.9 and a linear regression:
log 96h-LC50 (mmol/L) = -0.8981*log Kow + 1.7108.
The substance falls within the applicability domain and therefore the predicted value can be considered reliable.
Referenceopen allclose all
Description of key information
Geometric mean of QSARs data (iSafeRat v1.4 and ECOSAR v1.11):
96h-LC50 = 16.5 mg/L.
Key value for chemical safety assessment
Fresh water fish
Fresh water fish
- Effect concentration:
- 16.5 mg/L
Additional information
To assess the short-term toxicity of the registered substance to fish, two reliable data are available.
The first data (KREATiS, 2015), assessed as a key data point, is a QSAR. This QSAR prediction (iSafeRat holistic approach v1.4) was performed on the registered substance, to assess the acute toxicity of the substance to fish. This QSAR has been validated to be compliant with the OECD recommendations for QSAR modelling (OECD, 2004) and predicts the endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following OECD Guideline 203. The acute toxicity to fish was determined using a validated QSAR for the Mode of Action in question, (MOA 1, non-polar narcosis). The QSAR is based on validated data for a training set of 67 chemicals derived from 96-hour tests on fish, for which the concentrations of the test substance had been determined by chemical analyses over the test period. The substance falls within the applicability domain of the model. The 96h-LC50 value based on mortality and measured concentrations was determined to be 12 mg/L (95% CL: 11 - 14 mg/L).
The second data (ECOSAR, 2015), assessed as a key data point, is also a QSAR. This QSAR prediction used the ECOSAR v1.11 QSAR model available from the U.S. EPA to assess the acute toxicity of the registered substance to fish. The substance falls within the applicability domain of the model. The estimation 96h-LC50 value was determined at 22.8 mg/L using the chemical class of Neutral Organics.
In conclusion, according to these key data points, the key LC50 value on fish, used for chemical safety assessment, is determined at 16.5 mg/L, corresponding to a geometric mean of predicted LC50 values.
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.