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EC number: 276-344-2 | CAS number: 72102-84-2
- 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
- Remarks:
- adsorption
- 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
- Justification for type of information:
- Estimated data generated using the EPI Suite model developed by the USEPA.
- Qualifier:
- according to guideline
- Guideline:
- other: Modeling database
- Principles of method if other than guideline:
- Prediction done using KOCWIN Program (v2.00)
- GLP compliance:
- no
- Type of method:
- other: MCI Method
- Media:
- soil
- Radiolabelling:
- not specified
- Test temperature:
- 25°C
- Analytical monitoring:
- not specified
- Key result
- Type:
- Koc
- Value:
- 10 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: Log Koc= 1 (estimated by MCI method)
- Transformation products:
- not specified
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 10 L/kg (log Koc=1) by means of MCI method (at 25°C). This Koc value indicates that the test chemical has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.
- Executive summary:
KOCWIN model of Estimation Programs Interface was used to predict the soil adsorption coefficient i.e Koc value of test chemical. The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 10 L/kg (log Koc=1) by means of MCI method (at 25°C). This Koc value indicates that the test chemical has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.
Reference
KOCWIN Program (v2.00) Results:
==============================
SMILES : O=C(NC(=O)C(N=Nc(c(cc(NC(=O)N1)c12)C)c2)C3(=O))N3
CHEM : 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[(2,3-dihydro-6-methyl-2-oxo-1H-b
enzimidazol-5-yl)azo]-
MOL FOR: C12 H10 N6 O4
MOL WT : 302.25
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 10.436
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.0399
Fragment Correction(s):
2 Nitrogen to non-fused aromatic ring ... : -1.0450
2 N-CO-C (aliphatic carbon) ............ : -2.0554
2 Urea (N-CO-N) ....................... : -2.0076
1 Azo (-N=N-) ......................... : -0.6475
Corrected Log Koc .................................. : 0.2843
Over Correction Adjustment to Lower Limit Log Koc ... : 1.0000
Estimated Koc: 10 L/kg <===========
Description of key information
KOCWIN model of Estimation Programs Interface was used to predict the soil adsorption coefficient i.e Koc value of test chemical. The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 10 L/kg (log Koc=1) by means of MCI method (at 25°C). This Koc value indicates that the test chemical has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.
Key value for chemical safety assessment
- Koc at 20 °C:
- 10
Additional information
Various predicted data for the test chemical were reviewed for the adsorption end point which are summarized as below:
In a prediction done using the KOCWIN model of Estimation Programs Interface, the soil adsorption coefficient i.e Koc value of test chemical. The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 10 L/kg (log Koc=1) by means of MCI method (at 25°C). This Koc value indicates that the test chemical has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.
In a prediction done by using ChemSpider Database,the Soil Adsorption Coefficient i.e Koc value of test chemical was estimated. The adsorption coefficient (Koc) value of test chemical was estimated to be 1 (Log Koc = 0) at both pH 5.5 and 7.4, respectively. This Koc value indicates that the test chemical has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.
Additional soil adsorption coefficient i.e Koc value of test chemical was estimated using the SciFinder database (American Chemical Society (ACS)).The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 7.26 (logKoc = 0.86), 1.05 (logKoc = 0.02) and 1 (logKoc = 0) at pH range 1, 2, 3-10, respectively (at 25°C). This Koc value indicates that the test chemical has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.
From CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application) V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical) the adsorption coefficient i.e KOC for test chemical was estimated to be 51.4 L/kg (logKoc = 1.71) .The predicted KOC result based on the 5 OECD principles. This Koc value indicates that the test chemical has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.
On the basis of above overall results for target chemical, it can be concluded that the logKoc value of test chemicalranges from0 to 1.71indicating that the test chemicalhas a negligible to low sorption to soil and sediment and therefore have rapid to moderate migration potential to ground water.
In addition to this, adsorption endpoint can also be considered for waiver as per in accordance with column 2 of Annex VIII of the REACH regulation, testing for this end point is scientifically not necessary and does not need to be conducted because the substance has a low octanol water partition coefficient and the adsorption potential of the substance is related to this parameter.
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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