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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 202-414-9 | CAS number: 95-38-5
- 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
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Remarks:
- The substance ionises at a physiological relevant pH.
- Justification for type of information:
- - QMRF: see 'Overall remarks, attachments'.
- QPRF: see 'Executive summary'. - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Calculation using BCFBAF (v3.01)
- GLP compliance:
- no
- Specific details on test material used for the study:
- - SMILES code: CCCCCCCCC=CCCCCCCCC1=NCCN1CCO
- Details on estimation of bioconcentration:
- BASIS FOR CALCULATION OF BCF
- Estimation software: EPISuite-BCFBAF (version 3.01)
- Result based on measured/calculated log Pow of: 7.51 - Type:
- BCF
- Value:
- 1 890 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other: regression-based estimate
- Remarks on result:
- other: The substance is within the applicability domain of the BCFBAF submodel: Bioconcentration factor (BCF; Meylan et al., 1997/1999).
- Type:
- BCF
- Value:
- 371.8 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- kinetic
- Remarks on result:
- other: The substance is not completely the applicability domain of the BCFBAF submodel as ionic: Biotransformation rate in fish (kM; Arnot et al., 2008a/b).
- Remarks:
- Arnot-Gobas upper trophic
- Type:
- BCF
- Value:
- 6 332 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- steady state
- Remarks on result:
- other: The substance is not completely the applicability domain of the BCFBAF submodel as ionic: Arnot & Gobas BAF and steady-state BCF Arnot & Gobas, 2003).
- Remarks:
- Arnot-Gobas upper trophic
- Type:
- BAF
- Value:
- 15 580 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- kinetic
- Remarks on result:
- other: The substance is not completely the applicability domain of the BCFBAF submodel as ionic: Biotransformation rate in fish (kM; Arnot et al., 2008a/b).
- Remarks:
- Arnot-Gobas upper trophic
- Type:
- BAF
- Value:
- 14 460 000 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- steady state
- Remarks on result:
- other: The substance is not completely the applicability domain of the BCFBAF submodel as ionic: Arnot & Gobas BAF and steady-state BCF Arnot & Gobas, 2003).
- Remarks:
- Arnot-Gobas upper trophic
- Executive summary:
QPRF: BCFBAF v3.01
1.
Substance
See “Test material identity”
2.
General information
2.1
Date of QPRF
See “Data Source (Reference)”
2.2
QPRF author and contact details
See “Data Source (Reference)”
3.
Prediction
3.1
Endpoint
(OECD Principle 1)Endpoint
Bioaccumulation (aquatic)
Dependent variable
- Bioconcentration factor (BCF)
- Bioaccumulation factor (BAF; 15 °C)
- Biotransformation rate (kM) and half-life
3.2
Algorithm
(OECD Principle 2)Model or submodel name
BCFBAF
Submodels:
1) Bioconcentration factor (BCF; Meylan et al., 1997/1999)
2) Biotransformation rate in fish (kM; Arnot et al., 2008a/b)
3) Arnot & Gobas BAF and steady-state BCF Arnot & Gobas, 2003)
Model version
v. 3.01
Reference to QMRF
Estimation of Bioconcentration, bioaccumulation and biotransformation in fish using BCFBAF v3.01 (EPI Suite v4.11)
Predicted value (model result)
See “Results and discussion”
Input for prediction
Chemical structure via CAS number or SMILES; log Kow (optional)
Descriptor values
- SMILES: structure of the compound as SMILES notation
- log Kow
- Molecular weight
3.3
Applicability domain
(OECD principle 3)Domains:
1) Bioconcentration factor (BCF; Meylan et al., 1997/1999)
a) Ionic/non-Ionic
The substance is ionic.
b) Molecular weight (range of test data set):
- Ionic: 68.08 to 991.80
- Non-ionic: 68.08 to 959.17
(On-Line BCFBAF Help File, Ch. 7.1.3 Estimation Domain and Appendix G)
The substance is within range (350.59 g/mol).
c) log Kow (range of test data set):
- Ionic: -6.50 to 11.26
- Non-ionic: -1.37 to 11.26
(On-Line BCFBAF Help File, Ch. 7.1.3 Estimation Domain and Appendix G)
The substance is within range (7.51).
d) Maximum number of instances of correction factor in any of the training set compounds (On-Line BCFBAF Help File, Appendix E)
Not exceeded.
2) Biotransformation rate in fish (kM; Arnot et al., 2008a/b)
a) The substance does not appreciably ionize at physiological pH.
(On-Line BCFBAF Help File, Ch. 7.2.3)
Not fulfilled
b) Molecular weight (range of test data set): 68.08 to 959.17
(On-Line BCFBAF Help File, Ch. 7.2.3)
The substance is within range (350.59 g/mol).
c) The molecular weight is ≤ 600 g/mol.
(On-Line BCFBAF Help File, Ch. 7.2.3)
Fulfilled
d) Log Kow: 0.31 to 8.70
(On-Line BCFBAF Help File, Ch. 7.2.3)
The substance is within range (7.51).
e) The substance is no metal or organometal, pigment or dye, or a perfluorinated substance.
(On-Line BCFBAF Help File, Ch. 7.2.3)
Fulfilled
f) Maximum number of instances of biotransformation fragments in any of the training set compounds (On-Line BCFBAF Help File, Appendix F)
Not exceeded.
3) Arnot & Gobas BAF and steady-state BCF Arnot & Gobas, 2003)
a) Log Kow ≤ 9
(On-Line BCFBAF Help File, Ch. 7.3.1)
Fulfilled
b) The substance does not appreciably ionize.
(On-Line BCFBAF Help File, Ch. 7.3.1)
Not fulfilled
c) The substance is no pigment, dye, or perfluorinated substance.
(On-Line BCFBAF Help File, Ch. 7.3.1)
Fulfilled
3.4
The uncertainty of the prediction
(OECD principle 4)1. Bioconcentration factor (BCF; Meylan et al., 1997/1999)
Statistical accuracy of the training data set (non-ionic plus ionic data):
- Correlation coefficient (r2) = 0.833
- Standard deviation = 0.502 log units
- Absolute mean error = 0.382 log units
2. Biotransformation Rate in Fish (kM)
Statistical accuracy (training set):
- Correlation coefficient (r2) = 0.821
- Correlation coefficient (Q2) = 0.753
- Standard deviation = 0.494 log units
- Absolute mean error = 0.383 log units
3. Arnot-Gobas BAF/BCF model
No information on the statistical accuracy given in the documentation.
3.5
The chemical mechanisms according to the model underpinning the predicted result
(OECD principle 5)1. The BCF model is mainly based on the relationship between bioconcentration and hydrophobicity. The model also takes into account the chemical structure and the ionic/non-ionic character of the substance.
2. Bioaccumulation is the net result of relative rates of chemical inputs to an organism from multimedia exposures (e.g., air, food, and water) and chemical outputs (or elimination) from the organism.
3. The model includes mechanistic processes for bioconcentration and bioaccumulation such as chemical uptake from the water at the gill surface (BCFs and BAFs) and the diet (BAFs only), and chemical elimination at the gill surface, fecal egestion, growth dilution and metabolic biotransformation (Arnot and Gobas 2003). Other processes included in the calculations are bioavailability in the water column (only the freely dissolved fraction can bioconcentrate) and absorption efficiencies at the gill and in the gastrointestinal tract.
References
- Arnot JA, Gobas FAPC. 2003. A generic QSAR for assessing the bioaccumulation potential of organic chemicals in aquatic food webs. QSAR and Combinatorial Science 22: 337-345.
- Arnot JA, Mackay D, Parkerton TF, Bonnell M. 2008a. A database of fish biotransformation rates for organic chemicals. Environmental Toxicology and Chemistry 27(11), 2263-2270.
- Arnot JA, Mackay D, Bonnell M. 2008b. Estimating metabolic biotransformation rates in fish from laboratory data. Environmental Toxicology and Chemistry 27: 341-351.
- Meylan, W.M., Howard, P.H, Aronson, D., Printup, H. and S. Gouchie. 1997. "Improved Method for Estimating Bioconcentration Factor (BCF) from Octanol-Water Partition Coefficient", SRC TR-97-006 (2nd Update), July 22, 1997; prepared for: Robert S. Boethling, EPA-OPPT, Washington, DC; Contract No. 68-D5-0012; prepared by: ; Syracuse Research Corp., Environmental Science Center, 6225 Running Ridge Road, North Syracuse, NY 13212.
- Meylan, WM, Howard, PH, Boethling, RS et al. 1999. Improved Method for Estimating Bioconcentration / Bioaccumulation Factor from Octanol/Water Partition Coefficient. Environ. Toxicol. Chem. 18(4): 664-672 (1999).
- US EPA (2012). On-Line BCFBAF Help File. .
Identified Correction Factors (Appendix E)
Correction Factors: Not used for Log Kow < 1. No fragments identified.
Biotransformation Fragments and Coefficient values (Appendix F)
Fragment Description
Coefficient value
No. compounds containing fragment in total training set
Maximum number of each fragment in any individual compound
No. of instances of each fragment for the current substance
Linear C4 terminal chain [CCC-CH3]
0.03412373
43
3
1
Aliphatic alcohol [-OH]
-0.06155701
7
3
1
Methyl [-CH3]
0.24510529
170
12
1
-CH2- [linear]
0.02418707
109
28
16
-CH2- [cyclic]
0.09625069
36
12
2
-C=CH [alkenyl hydrogen]
0.09884729
34
6
2
Assessment of Applicability Domain Based on Molecular Weight and log Kow
1. Bioconcentration Factor (BCF; Meylan et al., 1997/1999)
Training set: Molecular weights
Ionic
Non-ionic
Minimum
68,08
68,08
Maximum
991,80
959,17
Average
244,00
244,00
Assessment of molecular weight
Molecular weight within range of training set
Training set: Log Kow
Ionic
Non-ionic
Minimum
-6,50
-1,37
Maximum
11,26
11,26
Assessment of log Kow
Log Kow within range of training set.
2. Biotransformation Rate in Fish (kM; Arnot et al., 2008a/b)
Training set: Molecular weights
Minimum
68,08
Maximum
959,17
Average
259,75
Assessment of molecular weight
Molecular weight within range of training set
Training set: Log Kow
Minimum
0,31
Maximum
8,70
Assessment of log Kow
Log Kow within range of training set.
3. Arnot-Gobas BAF/BCF (Arnot & Gobas, 2003)
Assessment of log Kow: Log Kow within acceptable range (log Kow ≤ 9).
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Calculation using Catalogic v.5.12.1 BCF base-line model v.02.09
- Specific details on test material used for the study:
- - SMILES Code: CCCCCCCCC=CCCCCCCCC1=NCCN1CCO
- Test organisms (species):
- other: fish
- Details on estimation of bioconcentration:
- BASIS INFORMATION
- Measured/calculated logPow: calculated
BASIS FOR CALCULATION OF BCF
- Estimation software: BCF base-line model v02.09 of OASIS CATALOGIC v5.12.1 - Type:
- BCF
- Value:
- 37.15 L/kg
- Remarks on result:
- other: Log BCF corrected = 1.57 ± 0.620; all mitigating factors applied.
- Type:
- BCF
- Value:
- 17 100 L/kg
- Remarks on result:
- other: Log BCF max. = 4.233; no mitigating factors applied.
- Executive summary:
For QPRF see "Attached background material".
Referenceopen allclose all
Summary Results:
Log BCF (regression-based estimate): 3.28 (BCF = L/kg wet-wt)
Biotransformation Half-Life (days): 7.38 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 4.19 (BAF = 1.56e+004 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 7.51
Equation Used to Make BCF estimate:
Log BCF = -0.49 log Kow + 7.554 + Correction
Correction(s): Value
Alkyl chains (8+ -CH2- groups) -0.596
Estimated Log BCF = 3.276 (BCF = 1887 L/kg wet-wt))
Whole Body Primary Biotransformation Rate Estimate for Fish:
TYPE |
NUM |
LOG BIODEGRADATION FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
1 |
Linear C4 terminal chain [CCC-CH3] |
0.0341 |
0.0341 |
Frag |
1 |
Aliphatic alcohol [-OH] |
-0.0616 |
-0.0616 |
Frag |
1 |
Methyl [-CH3] |
0.2451 |
0.2451 |
Frag |
16 |
-CH2- [linear] |
0.0242 |
0.3870 |
Frag |
2 |
-CH2- [cyclic] |
0.0963 |
0.1925 |
Frag |
2 |
-C=CH [alkenyl hydrogen] |
0.0988 |
0.1977 |
Frag |
2 |
-C=CH [alkenyl hydrogen] |
0.0000 |
0.0000 |
L Kow |
* |
Log Kow = 7.51 (KowWin estimate) |
0.3073 |
2.3093 |
MolWt |
* |
Molecular Weight Parameter |
-0.8990 |
|
Const |
* |
Equation Constant |
-1.5371 |
|
Result |
Log Bio Half-Life (days) |
0.8680 |
||
Result |
Bio Half-life (days) |
7.38 |
Biotransformation Rate Constant:
kM (Rate Constant): 0.09393/day (10 gram fish)
kM (Rate Constant): 0.05282/day (100 gram fish)
kM (Rate Constant): 0.0297/day (1 kg fish)
kM (Rate Constant): 0.0167/day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 2.570 (BCF = 371.8L/kg wet-wt)
Estimated Log BAF (upper trophic) = 4.193 (BAF = 1.558e+004L/kg wet-wt)
Estimated Log BCF (mid trophic) = 2.712 (BCF = 515L/kg wet-wt)
Estimated Log BAF (mid trophic) = 4.616 (BAF = 4.13e+004L/kg wet-wt)
Estimated Log BCF (lower trophic) = 2.755 (BCF = 568.9L/kg wet-wt)
Estimated Log BAF (lower trophic) = 4.868 (BAF = 7.383e+004 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated LogBCF (upper trophic) = 3.802 (BCF = 6332L/kg wet-wt)
Estimated Log BAF (upper trophic) = 7.160 (BAF = 1.446e+007 L/kg wet-wt)
MODEL DOMAIN SIMILARITY:
- Parametric domain: The chemical fulfils the general properties requirements (Log Kow, molecular weight and water solubility).
- Structural domain: 72.00% correct fragments, 0% incorrect fragments (28.00% % unknown). The chemical is out of the interpolation structural space.
- Mechanistic domain: The expected uptake mechanism of the target chemical is passive diffusion across biological membranes. The chemical is in the mechanistic domain of the model.
EFFECTS OF MITIGATING FACTORS ON BCF:
Acids |
0.000 |
Metabolism |
0.634 |
Phenols |
0.000 |
Size |
0.391 |
Water solubility |
2.756E-005 |
Log BCF max: 4.233 L/kg wet
- Log BCF corrected: 1.57 ± 0.620 L/kg wet
MOLECULAR SIZE (Maximum diameter):
- Minimum: 14.415 Å
- Maximum: 28.814 Å
- Mean: 18.858 Å
Description of key information
Bioaccumulation is not expected.
Key value for chemical safety assessment
Additional information
The bioaccumulation potential of the substance is evaluated with two QSAR methods.
SRC BCFBAF
Based on the log Kow of 7.51, a BCF-value of 1890 L/kg wet-wt was calculated. The BCF-value taking biotransformation rate estimates into account, was calculated to be 371.8 L/kg, although the main constituent was not entirely within the applicability domain as it ionises at physiological pH.
CATALOGIC
The main constituent was in the parametric and mechanistic domain of the model, although out of the interpolation structural space (72% correct fragments). The BCF-value was estimated to be 37.15 L/kg. The main mitigating factors for bioaccumulation were metabolism and size. DiamMax Average is 18.858Å which indicates limited bioaccumulation potential according to Reach Guidance on Information Requirements and Chemical Safety Assessment Chapter R.11: PBT/vPvB Assessment.
Conclusion
The BCF is most likely overestimated in the presented calculations since the calculations were performed for the neutral molecule. The substance exists as a cation at environmentally relevant pH values (see 4.21) and thus the BCF is presumably lower. The estimated BCF-values are (well) below the relevant BCF cut-off value of 2000 L/kg. The substance is considered to be not bioaccumulative.
QSAR-disclaimer
In Article 13 of Regulation (EC) No 1907/2006, it is laid down that information on intrinsic properties of substances may be generated by means other than tests, provided that the conditions set out in Annex XI (of the same Regulation) are met. Furthermore according to Article 25 of the same Regulation testing on vertebrate animals shall be undertaken only as a last resort.
According to Annex XI of Regulation (EC) No 1907/2006 (Q)SAR results can be used if (1) the scientific validity of the (Q)SAR model has been established, (2) the substance falls within the applicability domain of the (Q)SAR model, (3) the results are adequate for the purpose of classification and labeling and/or risk assessment and (4) adequate and reliable documentation of the applied method is provided.
For the assessment of CAS 95-38-5 (Q)SAR results of the main constituent were used for bioaccumulation: aquatic / sediment. The criteria listed in Annex XI of Regulation (EC) No 1907/2006 are considered to be adequately fulfilled for one out of three models. Therefore, the endpoint(s) is considered sufficiently covered and suitable for risk assessment.
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.