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Diss Factsheets
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EC number: 604-195-9 | CAS number: 1406-66-2
- 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
Bioaccumulation: aquatic / sediment
Administrative data
- Endpoint:
- bioaccumulation: aquatic / sediment
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- other: Methods were validated by US EPA using statistical external validation; based on the mean absolute errors of the models the confidence in the predicted results is low.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Referenceopen allclose all
- Reference Type:
- other: calculation
- Title:
- Unnamed
- Year:
- 2 014
- Report date:
- 2014
- Reference Type:
- other: Estimation software
- Title:
- T.E.S.T. (Toxicity Estimation Software Tool), v4.1
- Author:
- US EPA
- Year:
- 2 012
- Bibliographic source:
- United States Environmental Protection Agency, Washington, DC, USA
Materials and methods
- Principles of method if other than guideline:
- T.E.S.T. is a toxicity estimation software tool. The program requires only the molecular structure of the test item, all other molecular descriptors which are required to estimate the toxicity are calculated within the tool itself. The molecular descriptors describe physical characteristics of the molecule (e.g. E-state values and E-state counts, constitutional descriptors, topological descriptors, walk and path counts, connectivity, information content, 2d autocorrelation, Burden
eigenvalue, molecular property (such as the octanol-water partition coefficient), Kappa, hydrogen bond acceptor/donor counts, molecular distance edge, and molecular fragment counts). Each of the available methods uses a different set of these descriptors to estimate the toxicity.
The bioaccumulation factor (BCF) was estimated using several available methods: hierarchical method; FDA method, single model method; group contribution method; nearest neighbor method; consensus method. The methods were validated using statistical external validation using separate training and test data sets.
The experimental data set was obtained from several different databases (Dimitrov et al., 2005; Arnot and Gobas, 2006; EURAS; Zhao, 2008). From the available data set salts, mixtures and ambiguous compounds were removed. The final data set contained 676 chemicals.
References:
- Dimitrov, S., N. Dimitrova, T. Parkerton, M. Combers, M. Bonnell, and O. Mekenyan. 2005. Base-line model for identifying the bioaccumulation potential of chemicals. SAR and QSAR in Environmental Research 16:531-554.
- Arnot, J.A., and F.A.P.C. Gobas. 2006. A review of bioconcentration factor (BCF) and bioaccumulation factor (BAF) assessments for organic chemicals in aquatic organisms. Environ. Rev. 14:257-297.
- EURAS. Establishing a bioconcentration factor (BCF) Gold Standard Database. EURAS [cited 5/20/09]. Available from http://www.euras.be/eng/project.asp?ProjectId=92.
- Zhao, C.; Boriani, E.; Chana, A.; Roncaglioni, A.; Benfenati, E. 2008. A new hybrid system of QSAR models for predicting bioconcentration factors (BCF). Chemosphere 73:1701-1707. - GLP compliance:
- no
Test material
- Reference substance name:
- 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-ol
- EC Number:
- 233-466-0
- EC Name:
- 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-ol
- Cas Number:
- 10191-41-0
- IUPAC Name:
- 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chroman-6-ol
- Reference substance name:
- O(c(c(c(c(O)c1C)C)CC2)c1C)C2(CCCC(CCCC(CCCC(C)C)C)C)C
- IUPAC Name:
- O(c(c(c(c(O)c1C)C)CC2)c1C)C2(CCCC(CCCC(CCCC(C)C)C)C)C
- Details on test material:
- - Name of test material (as cited in study report): DL-alpha-Tocopherol
Constituent 1
Constituent 2
Test organisms
- Test organisms (species):
- other: fish
Test conditions
- Details on estimation of bioconcentration:
- BASIS FOR CALCULATION OF BCF
- Estimation software: US EPA T.E.S.T. v4.1
Applied estimation methods:
- Hierarchical method : The toxicity for a given query compound is estimated using the weighted average of the predictions from several different cluster models.
- FDA method : The prediction for each test chemical is made using a new model that is fit to the chemicals that are most similar to the test compound. Each model is generated at runtime.
- Single model method : Predictions are made using a multilinear regression model that is fit to the training set (using molecular descriptors as independent variables).
- Group contribution method : Predictions are made using a multilinear regression model that is fit to the training set (using molecular fragment counts as independent variables).
- Nearest neighbor method : The predicted toxicity is estimated by taking an average of the 3 chemicals in the training set that are most similar to the test chemical.
- Consensus method : The predicted toxicity is estimated by taking an average of the predicted toxicities from the above QSAR methods (provided the predictions are within the respective applicability domains; recommended method by T.E.S.T. for providing the most accurate predictions).
Results and discussion
Bioaccumulation factor
- Type:
- BCF
- Value:
- 272
- Remarks on result:
- other: method: consensus (average of reasonable results from all models); log BCF = 2.43; Based on the mean average error, the confidence in the predicted BCF values is low.
Any other information on results incl. tables
Model details:
Method |
Predicted value |
Model statistics |
MAE (in log10) |
||||||
External test set |
Training set |
||||||||
log BCF |
BCF |
r² |
q² |
No. of chemicals |
Entire set |
SC >= 0.5 |
Entire set |
SC >= 0.5 |
|
Consensus method |
2.43 |
271.96 |
- |
- |
- |
0.51 |
0.69 |
0.42 |
0.52 |
Hierarchical clustering |
2.33 |
215.22 (46.65-993.04) |
0.662 - 0.776 |
0.569 - 0.733 |
112 - 540 (cluster models: 5) |
0.54 |
0.83 |
0.23 |
0.31 |
Single model |
2.52 |
332.30 (22.72-4860.96) |
- |
0.733 |
540 |
0.54 |
0.61 |
0.53 |
0.65 |
Group contribution |
3.50 |
3.173.63 (121.30-83034.19) |
- |
0.527 |
499 |
0.62 |
0.82 |
0.60 |
0.52 |
FDA |
2.66 |
455.76 (55.38-3750.46) |
0.854 |
0.785 |
59 |
0.57 |
0.78 |
0.53 |
0.68 |
Nearest neighbor |
1.16 |
14.38 |
- |
- |
3 |
0.60 |
0.87 |
0.55 |
0.67 |
*: Insufficient nearest neighbors in the training set were available to make a prediction.
SC = Similarity Coefficient
r² = correlation coefficient
q² = leave one out correlation coefficient
Confidence in predicted results
The MAEs for the predicted results based on similar chemicals (SC >= 0.5) of the external test set and the training set are generally higher than the MAEs for the predictions based on the entire set of chemicals. There is only one exception (MAE for training sets from Group contribution). Overall, the confidence in the predicted BCF values is low.
Applicant's summary and conclusion
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.