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EC number: 252-200-4 | CAS number: 34762-90-8
- 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

Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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:
- QSAR prediction from an well known and acknowledged tool. See below under ''attached background material section' for QPRF.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Principles of method if other than guideline:
- Water solubility values were predicted for test substance using SMILES code as the input parameter.
- Key result
- Water solubility:
- ca. 0.204 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- Remarks on result:
- other: Water solubility estimation using WSKOWWIN v1.43
- Key result
- Water solubility:
- ca. 1.268 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- Remarks on result:
- other: Water solubility estimation using WATERNT v1.02
- Conclusions:
- Using WSKOWWIN and WATERNT QSAR models, the respective water solubility value for the test substance was calculated as 0.2036 mg/L and 1.2681 mg/L, respectively.
- Executive summary:
The water solubility values for the test substance were estimated using the WSKOWWIN v1.43 and WATERNT v1.02 programs (EPI Suite v4.11). SMILES code was used as the input parameter for the water solubility estimation for test substance. The estimated water solubility values for test substance were 0.2036 mg/L according to WSKOWWIN v.1.43 and 1.2681 mg/L according to WATERNT v1.02 QSAR model (US EPA, 2022). Overall, based on calculated values, the test substance can be considered to have overall low water solubility. The estimates from WSKOWWIN v1.43 as well as WATERNT v1.02 models are considered to be accurate or reliable without restriction, as they completely fall within the applicability domain.
- Endpoint:
- water solubility
- Data waiving:
- study scientifically not necessary / other information available
- Justification for data waiving:
- the study does not need to be conducted because the substance is hydrolytically unstable at pH 4, 7 and 9 (half-life less than 12 hours)
Referenceopen allclose all
Results
SMILES |
WSKOWWIN v1.43 |
Domain evaluation |
WATERINT v1.02 |
Domain evaluation |
[B-]([N+](C)(C)CCCCCCCC)(Cl)(Cl)Cl |
0.2036 mg/L |
MW (ID), Log KOW (ID) |
1.2681 mg/L |
MW (ID), Mol fragments (ID) |
MW - molecular weight, ID - in domain, Log Kow - partition coefficient
[1] Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that water solubility estimates are less accurate for compounds outside the MW range, water solubility range and log Kow range of the training set compounds. The min and max MW and log Kow descriptors of the training sets were: MW = Minimum = 27.03 (hydrocyanic acid), Maximum = 627.62 (hexabromobiphenyl); Log Kow = Minimum = -3.89 (aspartic acid); Maximum = 8.27 (decachlorobiphenyl).
[2] Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that water solubility estimates are less accurate for compounds outside the MW range of the training set compounds, and/or that have more instances of a given fragment than the maximum for all training set compounds. The min and max MW = 30.30 (formaldehyde) and 627.62 (hexabromobiphenyl) respectively (average = 187.73). The number of instances of a given fragment was compared with the list provided in Appendix D of the WATERENT help manual of EPISuite.
WATERNT predictions
Water Sol (v1.01 est): 1.2681 mg/L | |||
SMILES : B(N(C)(C)CCCCCCCC)(CL)(CL)CL | |||
CHEM : | |||
MOL FOR: C10 H23 CL3 N1 B1 | |||
MOL WT : 274.47 | ID | 30.3 | 627.62 |
-------+-----+--------------------------------------------+----------+--------- | |||
TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE | |||
-------+-----+--------------------------------------------+----------+--------- | |||
Frag | 3 | -CH3 [aliphatic carbon] |-0.3213 | -0.9638 | ID | 6 | |
Frag | 7 | -CH2- [aliphatic carbon] |-0.5370 | -3.7591 | ID | 14 | |
Frag | 3 | -CL [chlorine, aliphatic attach] |-0.2872 | -0.8616 | ID | 6 | |
Frag | 1 | >N< [+5 valence; single bonds;no H attach]| 0.0000 | 0.0000 | |||
Const | | Equation Constant | | 0.2492 | |||
-------+-----+--------------------------------------------+----------+--------- | |||
Log Water Sol (moles/L) at 25 dec C = -5.3353 | |||
Water Solubility (mg/L) at 25 dec C = 1.2681 | |||
WSKOWN predictions:
Water Sol: 0.2036 mg/L | |||
SMILES : B(N(C)(C)CCCCCCCC)(CL)(CL)CL | |||
CHEM : | |||
MOL FOR: C10 H23 CL3 N1 B1 | |||
MOL WT : 274.47 | ID | 27.03 | 627.62 |
---------------------------------- WSKOW v1.43 Results ------------------------ | |||
Log Kow (estimated) : -0.36 | |||
Log Kow (experimental): not available from database | |||
Log Kow used by Water solubility estimates: 5.77 (user entered) | ID | -3.89 | 8.27 |
Equation Used to Make Water Sol estimate: | |||
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction | |||
(used when Melting Point NOT available) | |||
Correction(s): Value | |||
-------------------- ----- | |||
No Applicable Correction Factors | |||
Log Water Solubility (in moles/L) : -6.130 | |||
Water Solubility at 25 deg C (mg/L): 0.2036 |
Description of key information
The water solubility was waived due to the hydrolytic instability of the registered substance. However, for the purpose of risk assessment the water solubility was estimated. The estimated water solubility values for test substance were 0.2036 mg/L according to WSKOWWIN v.1.43 and 1.2681 mg/L according to WATERNT v1.02 QSAR model (US EPA, 2022).
Key value for chemical safety assessment
- Water solubility:
- 1.268 mg/L
- at the temperature of:
- 20 °C
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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