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EC number: 206-137-4 | CAS number: 303-26-4
- 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, other
- 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:
- Data is from Authoritative database.
- Qualifier:
- according to guideline
- Guideline:
- other: Modelling database
- Principles of method if other than guideline:
- Prediction done using ACD/Adsorption Coefficient (v12.1.0.50374).This particular module provides organic carbon adsorption coefficient (Koc) values over the entire pH scale. Calculations are performed for both neutral and ionic species present at a given pH and utilize predicted values for LogP as well as pKa.Koc values characterize the tendency for a compound to accumulate in soil.
- GLP compliance:
- not specified
- Type of method:
- other: estimated
- Media:
- soil
- Specific details on test material used for the study:
- - Name of the test material: 1-[(4-chlorophenyl)(phenyl)methyl]piperazine
- Common Name: Norchlorcyclizine
- IUPAC name: 1-[(4-chlorophenyl)(phenyl)methyl]piperazine
- Molecular weight: 286.804 g/mol
- Molecular formula: C17H19ClN2
- Substance type: Organic
- SMILES Notation: c1([C@@H](c2ccccc2)N2CCNCC2)ccc(Cl)cc1
- InChI: 1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2
- Physical State: Solid (white to pale yellow) - Radiolabelling:
- not specified
- Test temperature:
- 25oC
- Analytical monitoring:
- not specified
- Type:
- Koc
- Value:
- 3.04 dimensionless
- pH:
- 6
- Temp.:
- 25 °C
- Remarks on result:
- other: Log Koc= 0.5
- Type:
- Koc
- Value:
- 21 dimensionless
- pH:
- 7
- Temp.:
- 25 °C
- Remarks on result:
- other: log Koc=1.3
- Type:
- Koc
- Value:
- 180 dimensionless
- pH:
- 8
- Temp.:
- 25 °C
- Remarks on result:
- other: log Koc=2.3
- Transformation products:
- not specified
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The Soil Adsorption Coefficient i.e Koc value of test substance1-[(4-chlorophenyl)(phenyl)methyl]piperazine was estimated using Adsorption Coefficient module (v12.1.0.50374) program at pH 6 as Koc 3.40 dimensionless (log Koc= 0.5) at pH 7 Koc 21.0 dimensionless (log Koc=1.3) and at pH 8 Koc 180 dimensionless (log Koc=2.3).
- Executive summary:
The Soil Adsorption Coefficient i.e Koc value of test substance1-[(4-chlorophenyl)(phenyl)methyl]piperazine was estimated using Adsorption Coefficient module (v12.1.0.50374) program at pH 6 as Koc 3.40 dimensionless (log Koc= 0.5) at pH 7 Koc 21.0 dimensionless (log Koc=1.3) and at pH 8 Koc 180 dimensionless (log Koc=2.3). These log Koc values indicate that the test substance 1-[(4-chlorophenyl)(phenyl)methyl]piperazine has a negligible to low sorption to soil and therefore have rapid to moderate migration potential to groundwater.
Reference
pH = 0.0 ; Koc ~ 1
pH = 1.0 ; Koc ~ 1
pH = 2.0 ; Koc ~ 1
pH = 3.0 ; Koc = 1.25 ; log(Koc) = 0.1 ± 1.0
pH = 4.0 ; Koc = 1.42 ; log(Koc) = 0.2 ± 1.0
pH = 5.0 ; Koc = 1.61 ; log(Koc) = 0.2 ± 1.0
pH = 6.0 ; Koc = 3.40 ; log(Koc) = 0.5 ± 1.0
pH = 7.0 ; Koc = 21.0 ; log(Koc) = 1.3 ± 1.0
pH = 8.0 ; Koc = 180 ; log(Koc) = 2.3 ± 1.0
pH = 9.0 ; Koc = 939 ; log(Koc) = 3.0 ± 1.0
pH = 10.0 ; Koc = 1635 ; log(Koc) = 3.2 ± 1.0
pH = 11.0 ; Koc = 1765 ; log(Koc) = 3.2 ± 1.0
pH = 12.0 ; Koc = 1780 ; log(Koc) = 3.3 ± 1.0
pH = 13.0 ; Koc = 1781 ; log(Koc) = 3.3 ± 1.0
pH = 14.0 ; Koc = 1781 ; log(Koc) = 3.3 ± 1.0
Description of key information
The Soil Adsorption Coefficient i.e Koc value of test substance1-[(4-chlorophenyl)(phenyl)methyl]piperazine was estimated using Adsorption Coefficient module (v12.1.0.50374) program at pH 6 as Koc 3.40 dimensionless (log Koc= 0.5) at pH 7 Koc 21.0 dimensionless (log Koc=1.3) and at pH 8 Koc 180 dimensionless (log Koc=2.3).These log Koc values indicate that the test substance1-[(4-chlorophenyl)(phenyl)methyl]piperazinehas a negligible to low sorption to soil and therefore have rapid to moderate migration potential to groundwater.
Key value for chemical safety assessment
- Koc at 20 °C:
- 21
Additional information
Various predicted data for the target compound of 1-[(4-chlorophenyl)(phenyl)methyl]piperazine and supporting weight of evidence study for its read across chemical were reviewed for the Adsorption end point are summarized as below.
In a prediction done using Bio-concentration Factor (v12.1.0.50374) (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) modulethe Soil Adsorption Coefficient i.e Koc value of test substance 1-[(4-chlorophenyl)(phenyl)methyl]piperazine was estimated using Adsorption Coefficient module (v12.1.0.50374) program at pH 6 as Koc 3.40 dimensionless (log Koc= 0.5) at pH 7 Koc 21.0 dimensionless (log Koc=1.3) and at pH 8 Koc 180 dimensionless (log Koc=2.3). These log Koc values indicate that the test substance 1-[(4-chlorophenyl)(phenyl)methyl]piperazine has a negligible to low sorption to soil and therefore have rapid to moderate migration potential to groundwater.
Another predicted data was estimated using Sci Finder database (American Chemical Society (ACS), 2017) in this studythe soil adsorption co-efficient i.e., Koc value of test chemical 1-[(4-chlorophenyl)(phenyl)methyl]piperazine at pH 1-4 was estimated to be1 dimensionless ( log Koc = 0) at temperature 25 deg.c.and at pH 5-10 Koc values was estimated to be 1.06, 1.62, 7.18, 60.2, 417,1040 dimensionless (log koc=0.0253,0.2095,0.8561,1.7795,2.6201, and 3.0170) respectively. By considering koc value at pH 7 which is 7.18 (log Koc=0.8561) it is concluded that this test chemical has negligible sorption to soil and threrfore have rapid migration potential to ground water at pH 7.
Next weight of evidence study was done by Using Chemspider-ACD/Phy chem suite of Royal society of Chemistry (RCS, 2017) in this study the soil adsorption co-efficient i.e., Koc value of test substance 1-[(4-chlorophenyl)(phenyl)methyl]piperazine was estimated to be 3.29 dimensionless (log Koc= 0.5550) at pH 5.5 and at 7.4 Koc value was estimated to be 87.78 (log Koc=1.9433) and temperature 25 deg.C These Koc values at different pH indicate that the chemical 1-[(4-chlorophenyl)(phenyl)methyl]piperazine has negligible to low sorption to soil and sediments and therefore test chemical has rapid to moderate migration potential to ground water.
Next weight of evidence study was done from HSDB authoritative database (2017) in this study the adsorption coefficient (Koc) of red across substance Piperazine was determined to be 3.6 (log Koc= 0.5563) using a log Kow of 1.50 and a regression derived equation. This Koc value suggests that piperazine is expected to have very high mobility in soil.
Another weight of evidence study was done fromEuropean Union Risk Assessment Report 2005 fror read cross chemical piperazine in this report adsorption study was performed with three different soils (loam, sand and sandy loam) using the batch equilibrium method (OECD Guidelines 106) (Geurts, 2003). The optimal soil solution ratio of 1:5 was used for the final sorption test. Equilibrium was reached after approximately 8 hours. During experiment the Kd values was determined to be 7.9-20 these results indicate that sorption of piperazine to soil is not correlated to the organic carbon content of the soils. Thus study finally concluded that the test chemical does not meant to be to adsorb to or partition into solids to any significant extent, but remained in the water phase.
Last weight of evidence study was also done from authoritative database (HSDB, 2017) for read cross chemical 2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]acetic acid(CAS no.83881-51-0) the Koc value for chemical 2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]acetic acid was determined by a log Kow of 1.70 and a regression-derived equation. The estimated Koc value was 200 dimensionless and log Koc is 2.3010 this log Koc value suggests that 2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]acetic acidis expected to have low sorption to soil and sediment and therefore has moderate migration potential to ground water.
On the basis of above results for target chemical1-[(4-chlorophenyl)(phenyl)methyl]piperazine(from ACD labs, Sci Finder database, and Chemspider 2017) and for its read across chemicals (From authoritative database HSDB and European Union Risk Assessment Report) it can be concluded that the log Koc value of test chemical 1-[(4-chlorophenyl)(phenyl)methyl]piperazine ranges from0.8561to1.9433indicating that the chemical 1-[(4-chlorophenyl)(phenyl)methyl]piperazine has negligible to low sorption to soil and sediment and therefore it has rapid to moderate migration potential to ground water
[LogKoc: 1.3]
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