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EC number: 231-472-8 | CAS number: 7575-23-7
- 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:
- key study
- Study period:
- September 2009
- 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
EpiSuite v4.11, US EPA, 2012
2. MODEL (incl. version number)
BCFBAF v3.00
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SCCC(=O)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: BCF
- Unambiguous algorithm:
The BCFBAF method classifies a compound as either ionic or non-ionic. Ionic compounds include carboxylic acids, sulfonic acids and salts of sulfonic acids, and charged nitrogen compounds (nitrogen with a +5 valence such as quaternary ammonium compounds). All other compounds are classified as non-ionic.
Training Dataset Included:
466 Non-Ionic Compounds
61 Ionic Compounds (carboxylic acids, sulfonic acids, quats)
Methodology for Non-Ionic was to separate compounds into three divisions by Log Kow value as follows:
Log Kow < 1.0
Log Kow 1.0 to 7.0
Log Kow > 7.0
For Log Kow 1.0 to 7.0 the derived QSAR estimation equation is:
Log BCF = 0.6598 Log Kow - 0.333 + Σ correction factors
(n = 396, r2 = 0.792, Q2 = 0.78, std dev = 0.511, avg dev = 0.395)
The previous BCFWIN equation:
Log BCF = 0.77 Log Kow - 0.70 + Σ correction factors
For Log Kow > 7.0 the derived QSAR estimation equation is:
Log BCF = -0.49 Log Kow + 7.554 + Σ correction factors
(n = 35, r2 = 0.634, Q2 = 0.57, std dev = 0.538, avg dev = 0.396)
For Log Kow < 1.0 the derived QSAR estimation equation is: All compounds with a log Kow of less than 1.0 are assigned an estimated log BCF of 0.50
- Defined domain of applicability:
Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that bioconcentration factor estimates are less accurate for compounds outside the MW and logKow ranges of the training set compounds, and/or that have more instances of a given correction factor than the maximum for all training set compounds. It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed; and that a compound has none of the fragments in the model’s fragment library. In the latter case, predictions are based on molecular weight alone. These points should be taken into consideration when interpreting model results.
Training Set (527 Compounds):
Molecular Weight:
Minimum MW: 68.08 (Furan)
Maximum MW: 991.80 Ionic: (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3,6-
bis[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-, tetrasodium salt)
Maximum MW: 959.17 Non-Ionic: (Benzene, 1,1 -oxybis[2,3,4,5,6-pentabromo-)
Average MW: 244.00
Log Kow:
Minimum LogKow: -6.50 Ionic: (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3,6-bis[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-, tetrasodium salt)
Minimum LogKow: -1.37 Non-Ionic: (1,3,5-Triazine-2,4,6-triamine)
Maximum LogKow: 11.26 (Benzenamine, ar-octyl-N-(octylphenyl)-)
- Appropriate measures of goodness-of-fit and robustness and predictivity:
Accuracy of the Training Set:
n=527
r²=0.833
SD=0.502
Average deviation=0.382
Accuracy of the Validation Set:
n=158
r²=0.82
SD=0.59
Average deviation=0.46
5. APPLICABILITY DOMAIN
- Descriptor domain: The components of the substance are within the molecular weight range of the training set compounds, and all fragments are represented in the training set. Thus, it is concluded, that the substance is within the applicability domain.
6. ADEQUACY OF THE RESULT
The QSAR prediction is valid and of good reliability. Thus, the result is adequate for chemical safety assessment. - Principles of method if other than guideline:
- Calculation. Software: BCFBAF v3.00 in Estimation Programs Interface (EPI) SuiteTM, US Environmental Protection Agency's Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC).
- GLP compliance:
- no
- Radiolabelling:
- no
- Vehicle:
- no
- Test organisms (species):
- other: calculation
- Route of exposure:
- other: calculation
- Test type:
- other: calculation
- Water / sediment media type:
- not specified
- Details on estimation of bioconcentration:
- BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF v3.00 - Type:
- BCF
- Value:
- 23.7 L/kg
- Basis:
- other:
- Conclusions:
- The BCF of PETMP was determined using the software BCFBAF v3.00 developed by US EPA based on a QSAR approach to assess the potential for bioaccumulation. The BCF was calculated to be 23.7 L/kg and indicates a low bioaccumulation potential.
Reference
Summary Results:
Log BCF (regression-based estimate): 1.37 (BCF = 23.7 L/kg wet-wt)
Biotransformation Half-Life (days) : 9.01e-006 (normalized to 10 g fish)
Log Kow (experimental): 2.59
Log Kow used by BCF estimates: 2.59
Equation Used to Make BCF estimate:
Log BCF = 0.6598 log Kow - 0.333 + Correction
Estimated Log BCF = 1.374 (BCF = 23.67 L/kg wet-wt)
Whole Body Primary Biotransformation Rate Estimate for Fish:
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE |
Frag | 4 | Ester [-C(=O)-O-C] | -0.7605 | -3.0421 |
Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.2984 |
Frag | 12 | -CH2- [linear] | 0.0242 | 0.2902 |
L Kow | * | Log Kow = 2.59 (KowWin estimate) | 0.3073 | 0.7952 |
MolWt | * | Molecular Weight Parameter |
| -1.2531 |
Const | * | Equation Constant |
| -1.5058 |
RESULT RESULT NOTE | LOG Bio Half-Life (days) |
| -5.0452 | |
Bio Half-Life (days) |
| 9.011e-006 | ||
Bio Half-Life Normalized to 10 g fish at 15°C |
|
|
Biotransformation Rate Constant:
kM (Rate Constant): 75 /day (10 gram fish)
kM (Rate Constant): 42.18 /day (100 gram fish)
kM (Rate Constant): 23.72 /day (1 kg fish)
kM (Rate Constant): 13.34 /day (10 kg fish)
Predicted value exceeds theoretical whole body maximum value
kM (Rate constant) of 75/day is recommended/applied for 10 g fish
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 0.581 (BCF = 3.814 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 0.581 (BAF = 3.814 L/kg wet-wt)
Estimated Log BCF (mid trophic)= 0.667 (BCF = 4.644 L/kg wet-wt)
Estimated Log BAF (mid trophic)= 0.667 (BAF = 4.644 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 0.689 (BCF = 4.888 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 0.689 (BAF = 4.888 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 1.625 (BCF = 42.2 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.651 (BAF = 44.76 L/kg wet-wt)
Description of key information
PETMP is considered to have a low potential for bioaccumulation.
Key value for chemical safety assessment
- BCF (aquatic species):
- 23.7
Additional information
The log Pow for PETMP is reported to be ca. 2.8 at pH 7 and 30 °C (see chapter 4.7). This value is below the trigger value of 3 which indicates the potential of a compound for bioaccumulation and which triggers a test on bioconcentration. To support the estimation of a low bioaccumulation potential, the BCF was determined in a first step using the software BCFBAF v3.00 developed by US EPA based on a QSAR approach to assess the potential for bioaccumulation. The BCF was calculated to be 23.7 and indicates only a low bioaccumulation potential.
The substance is not stable in the aquatic environment. However, it is not experimentally confirmed which mechanisms is the primary cause for the degradation, hydrolysis or oxidation. The hydrolysis test showed the fast elimination of the test substance, probably due to oxidation.
Thus, testing on bioconcentration of PETMP in aquatic organisms is not considered to provide further relevant information for the bioaccumulation assessment as the calculated BCF is far below 2000 which is the criterion for a substance to be classified as 'B'. Additionally, the log Pow of PETMP is lower than 4.5 which is a screening criterion for bioaccumulating substances.
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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