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Diss Factsheets
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EC number: 261-491-7 | CAS number: 58909-56-1
- 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
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Data waiving:
- study scientifically not necessary / other information available
- Justification for data waiving:
- the study does not need to be conducted because the substance has a low octanol water partition coefficient and the adsorption potential of this substance is related to this parameter
- Endpoint:
- adsorption / desorption
- Remarks:
- other: QSAR
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: A recognised QSAR tool was applied.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- The KOCWIN v2.00 tool within the EpiSuite programme of the US EPA was applied to estimate the Koc.
- GLP compliance:
- no
- Computational methods:
- The KOCWIN v2.00 tool within the EpiSuite programme of the US EPA was applied to estimated the Koc.
Koc was estimated from Molecular Connectivity Indices (MCI) and from log Kow. The results may be sensitive to pH. - Type:
- log Koc
- Value:
- 1.17
- Remarks on result:
- other: Estimated from MCI.
- Type:
- log Koc
- Value:
- -2.12
- Remarks on result:
- other: Estimated from log Kow
- Conclusions:
- log Koc = 1.2, estimated from MCI.
log Koc = -2.1, estimated from log Kow. - Executive summary:
The KOCWIN v2.00 tool within the EpiSuite programme of the US EPA was applied. The results may be sensitive to pH.
Results: log Koc = 1.2, estimated from MCI. log Koc = -2.1, estimated from log Kow.
A mean of both results was calculated:
mean Koc = 7.46 L/kg
mean logKoc = 0.87
Referenceopen allclose all
Output of the calculation:
KOCWIN Program (v2.00) Results:
==============================
SMILES : O=C(N=C(N(N1)C)SCC(=C(N(C(=O)C2N)C2S3)C(=O)O)C3)C1(=O)
CHEM : 7-ACT
MOL FOR: C12 H13 N5 O5 S2
Koc may be sensitive to pH!
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 11.307
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.4944
Fragment Correction(s):
1 N-CO-C (aliphatic carbon) ............ : -1.0277
5 Nitrogen to Carbon (aliphatic) (-N-C).. : -1.0637
* Organic Acid (-CO-OH) ............... : -1.6249
1 Misc (C=O) Group (aliphatic attach).... : -1.6047
Corrected Log Koc .................................. : 1.1734
Estimated Koc: 14.91 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (User entered ) ......................... : -3.50
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : -1.0109
Fragment Correction(s):
1 N-CO-C (aliphatic carbon) ............ : -0.0038
5 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.1089
* Organic Acid (-CO-OH) ............... : -0.7694
1 Misc (C=O) Group (aliphatic attach).... : -0.2293
Corrected Log Koc .................................. : -2.1222
Estimated Koc: 0.007547 L/kg <===========
********************************************************************
* NOTE: *
* The Koc of this structure may be sensitive to pH! The estimated *
* Koc represents a best-fit to the majority of experimental values *
* however, the Koc may vary significantly with pH. *
********************************************************************
Description of key information
The log Pow of the test item of -3.5 is low. Accordingly also the adsorption potential will be low. Koc was calculated with the KOCWIN Program (v2.00). The mean Koc is 7.46 and the mean logKoc is 0.87 .
Key value for chemical safety assessment
- Koc at 20 °C:
- 7.46
Additional information
[LogKoc: 0.873]
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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