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EC number: 254-529-9 | CAS number: 39577-43-0
- 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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Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption
- 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: Modelling database
- Principles of method if other than guideline:
- Prediction done using KOCWIN Program (v2.00)
- GLP compliance:
- not specified
- Type of method:
- other: MCI Method
- Media:
- soil
- Specific details on test material used for the study:
- - Name of test material: 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine
- Molecular formula :C13H18Cl2N2
- Molecular weight :273.205 g/mol
- Smiles notation : N1(c2cc(Cl)ccc2)CCN(CC1)CCCCl
- InChl : 1S/C13H18Cl2N2/c14-5-2-6-16-7-9-17(10-8-16)13-4-1-3-12(15)11-13/h1,3-4,11H,2,5-10H2
- Substance type:Organic
- Physical state:Solid - Radiolabelling:
- not specified
- Test temperature:
- 25 deg.C
- Analytical monitoring:
- not specified
- Type:
- Koc
- Value:
- 2 169 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: Log Koc=3.33 (estimated by MCI method)
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The Soil Adsorption Coefficient i.e Koc value of 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine was estimated using EPI suite KOCWIN (v2.00) program as 2169 L/kg (log Koc=3.33) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine has a Moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.
- Executive summary:
The Soil Adsorption Coefficient i.e Koc value of 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine was estimated using EPI suite KOCWIN (v2.00) program as 2169 L/kg (log Koc=3.33) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine has a Moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.
Reference
KOCWIN Program (v2.00) Results:
==============================
SMILES : N1(CCCCL)CCN(c2cc(CL)ccc2)CC1
CHEM :
MOL FOR: C13 H18 CL2 N2
MOL WT : 273.21
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 8.292
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.9224
Fragment Correction(s):
1 Nitrogen to non-fused aromatic ring ... : -0.5225
5 Nitrogen to Carbon (aliphatic) (-N-C).. : -1.0637
Corrected Log Koc .................................. : 3.3363
Estimated Koc: 2169 L/kg
Description of key information
The Soil Adsorption Coefficient i.e Koc value of 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine was estimated using EPI suite KOCWIN (v2.00) program as 2169 L/kg (log Koc=3.33) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine has a Moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.
Key value for chemical safety assessment
- Koc at 20 °C:
- 2 169
Additional information
Four results including different predicted data from validated models for adsorption (KOC) endpoint of target chemical 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (Cas no. 39577-43-0) were summarized as follows:
First study from prediction by KOCWIN model (v2.00) of EPI suite which indicate the adsorption value of 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine was estimated as 2169 L/kg (log Koc=3.33) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine has a Moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.
Above result is supported by ACD (Advanced Chemistry Development)/I-Lab; Algorithm Version: v5.0.0.184 using Adsorption Coefficient module (v12.1.0.50374) module; 2017 which indicate the Koc value of test substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1 to 2592 (max.value log Koc=3.4) at pH range 1-14. This Koc value indicates that the test substance has moderate sorption to soil and sediment and slow migration potential to groundwater.
Result 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) indicate the adsorption coefficient i.e KOC for test substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine was estimated to be 830 L/Kg. The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine has low mobility in soil compartment.
Scifinder database suggest the soil adsorption coefficient i.e Koc value of test substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine was estimated to be 1-1080 (max. value Log koc-3.03) at pH range 1-10 at temperature 25 deg.C.This Koc value at all range of pH condition indicates that the substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine has moderate sorption to soil and sediment,slow migration potential to groundwater.
Thus all available studies for adsorption endpoint come to conclusion that the test substance 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (Cas no. 39577-43-0) is expected to have low mobility in soil and sediment compartment.
[LogKoc: 3.33]
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