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Diss Factsheets
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EC number: 412-570-1 | CAS number: 119462-56-5 PERKALINK 900
- 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
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Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2015
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: accepted calculation method
- Justification for type of information:
- QSAR prediction
- Guideline:
- other: REACH guidance on QSARs R.6, May 2008
- Principles of method if other than guideline:
- ACD/Precepta 14.0.0 (Build 2254) software program for estimating the dissociation constant (pKa) in water.The recommended method, “apparent constants, approximated”, was used for the estimation. The program was developed by Advanced Chemistry Development Inc.
90 Adelaide Street West, Toronto, Ontario, M5H 3V9, Canada (http://www.acdlabs.com); Copyright © 2012 - GLP compliance:
- no
- Dissociating properties:
- yes
- No.:
- #1
- pKa:
- -2.7
- Temp.:
- 25 °C
- Remarks on result:
- other: (Atom number: 10)
- No.:
- #2
- pKa:
- -2
- Temp.:
- 25 °C
- Remarks on result:
- other: (Atom number: 8)
- Conclusions:
- The dissociation constants for 1,3-bis(3-methyl-2,5-dioxo-1H-pyrrolinylmethyl)benzene are estimated to be pKa1 of -2.7 (Atom number: 10) and pKa2 of -2.0 (Atom number: 8).
- Executive summary:
The dissociation constants of 1,3-bis(3-methyl-2,5-dioxo-1H-pyrrolinylmethyl)benzene were estimated by ACD/pKa DB included in ACD/Precepta 14.0.0 (Build 2254). According to the estimated results, this substance presents mainly as non-ionic form under environmentally relevant pH 5 - 9.
Reference
1. Defined endpoint: Dissociation constant (pKa) in water
2. Unambiguous algorithm: For 1,3-bis(3-methyl-2,5-dioxo-1H-pyrrolinylmethyl)benzene the following fragment descriptors (parent compound) were identified as reaction centres: R-NH+-R and R-NH+-C=O
3. Applicable domain: The identified reaction centers have been found as fragments in the Internal Reaction Centers Database with experimental equations. The substance only contains 40 atoms, which is much less than the limit of ACD/pKa DB of 255. The substance only contains two ionization centres with one fragment for each. The substance does not contain the atoms, what are not accepted by ACD/pKa DB. The fragment that occurs in the structure of 1,3-bis(3-methyl-2,5-dioxo-1H-pyrrolinylmethyl)benzene applied by the program is verified by the user. The rules applied for the substance appears appropriate. An individual uncertainty for the investigated substance is not available.
4. Statistical characteristics: Each calculation from ACD/pKa DB is provided with its 95 % confidence interval and, when available, literature references with experimental results. The accuracy of calculations for simple structures is usually better than ± 0.2 pKa units (for complex structures it is better than ± 0.5 pKa units).
5. Mechanistic interpretation: The mechanistic basis of the model is the linear free energy relationship (LFER), which is an empirical correlation between the standard free energies of reaction or activation for two series of reactions, both subjected to the same variations in reactant structures or reaction conditions. As applied to the estimation of acid dissociation constants, the LFER is basically a substituent-effect approach.
6. Adequacy of prediction: The result for 1,3-bis(3-methyl-2,5-dioxo-1H-pyrrolinylmethyl)benzene falls within the applicability domain described above and the estimation rulesapplied for the substance appears appropriate. Therefore the predicted value can be considered reliable yielding a useful result for further assessment.
Description of key information
The dissociation constants for 1,3-bis(3-methyl-2,5-dioxo-1H-pyrrolinylmethyl)benzene are estimated to be pKa1 of -2.7 (Atom number: 10) and pKa2 of -2.0 (Atom number: 8).
Key value for chemical safety assessment
- pKa at 20°C:
- -2
Additional information
The dissociation constants of 1,3-bis(3-methyl-2,5-dioxo-1H-pyrrolinylmethyl)benzene were estimated by ACD/pKa DB included in ACD/Precepta 14.0.0 (Build 2254). According to the estimated results, this substance presents mainly as non-ionic form under environmentally relevant pH 5 - 9.
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.
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