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EC number: 240-093-7 | CAS number: 15958-68-6
- 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
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- Nanomaterial pour density
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- 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
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- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
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- 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:
- not specified
- Type of method:
- other: MCI Method
- Media:
- soil
- Specific details on test material used for the study:
- - Name of test material: 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione
- Molecular formula: C26H30N2O2
- Molecular weight: 402.535 g/mol
- Smiles notation: O=C1c2c(c(NC3CCCCC3)ccc2)C(=O)c2cccc(NC3CCCCC3)c12
- InChl: 1S/C26H30N2O2/c29-25-20-14-8-16-22(28-18-11-5-2-6-12-18)24(20)26(30)19-13-7-15-21(23(19)25)27-17-9-3-1-4-10-17/h7-8,13-18,27-28H,1-6,9-12H2
- Substance type: Organic
- Physical state: Solid - Radiolabelling:
- not specified
- Test temperature:
- 25 deg.C
- Analytical monitoring:
- not specified
- Key result
- Type:
- Koc
- Value:
- 35 140 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: Log Koc=4.5458 (estimated by MCI method)
- Transformation products:
- not specified
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The soil adsorption coefficient i.e Koc value of 1,5 -bis(cyclohexylamino)-9,10 -dihydroanthracene -9,10 -dione was estimated to be 35140.0 L/kg (log Koc= 4.5458) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 1,5 -bis(cyclohexyl amino)-9,10 -dihydroanthracene-9,10 -dione has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.
- Executive summary:
KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 1,5 -bis(cyclo hexylamino)-9,10 -dihydroanthracene-9,10 -dione (CAS No. 15958 -68 -6). The soil adsorption coefficient i.e Koc value of 1,5 -bis(cyclohexylamino)-9,10 -dihydroanthracene -9,10 -dione was estimated to be 35140.0 L/kg (log Koc= 4.5458) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 1,5 -bis(cyclohexyl amino)-9,10 -dihydroanthracene-9,10 -dione has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.
Reference
KOCWIN Program (v2.00) Results:
==============================
SMILES : O=C(c(c(c(NC(CCCC1)C1)cc2)C(=O)c3cccc4NC(CCCC5)C5)c2)c34
CHEM : 9,10-Anthracenedione, 1,5-bis(cyclohexylamino)-
MOL FOR: C26 H30 N2 O2
MOL WT : 402.54
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 14.720
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 8.2735
Fragment Correction(s):
2 Nitrogen to non-fused aromatic ring ... : -1.0450
2 Nitrogen-to-Cycloalkane (aliphatic) ... : -1.7232
2 Ketone (-C-CO-C-) ................... : -2.2581
* Quinone (diketone) ring ............... : 1.2986
Corrected Log Koc .................................. : 4.5458
Estimated Koc: 3.514e+004 L/kg <===========
Description of key information
KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 1,5 -bis(cyclo hexylamino)-9,10 -dihydroanthracene-9,10 -dione (CAS No. 15958 -68 -6). The soil adsorption coefficient i.e Koc value of 1,5 -bis(cyclohexylamino)-9,10 -dihydroanthracene -9,10 -dione was estimated to be 35140.0 L/kg (log Koc= 4.5458) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 1,5 -bis(cyclohexyl amino)-9,10 -dihydroanthracene-9,10 -dione has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.
Key value for chemical safety assessment
- Koc at 20 °C:
- 35 140
Additional information
Various predicted data for the target compound1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione(CAS No. 15958-68-6) and supporting weight of evidence study for its read across substance were reviewed for the adsorption end point which are summarized as below:
In aprediction done using theKOCWIN Program(v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 1,5 -bis(cyclo hexylamino)-9,10 -dihydroanthracene-9,10 -dione (CAS No. 15958 -68 -6). The soil adsorption coefficient i.e Koc value of 1,5 -bis(cyclohexylamino)-9,10 -dihydroanthracene -9,10 -dione was estimated to be 35140.0 L/kg (log Koc= 4.5458) by means of MCI method (at 25 deg C).
The Soil Adsorption Coefficient i.e Koc value of test substance 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione (CAS no. 15958 -68 -6) was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 23.8 , 190, 5695, 36344, 56816, 60027, 60366, 60400 and 60404 at pH range 0, 1, 2, 3, 4, 5, 6, 7 and 8 -14 respectively (log Koc value range from1.4 ± 1.0 to 4.8 ± 1.0)(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017).
In an another prediction done by using ChemSpider Database (2017),the Soil Adsorption Coefficient i.e Koc value of test substance 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione (CAS no. 15958 -68 -6) was estimated. The adsorption coefficient (Koc) value of substance 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione was estimated to be 37011.89 (Log Koc = 4.568) at pH 5.5 and 37084.46 (Log Koc = 4.569) at pH 7.4, respectively.
Additional soil adsorption coefficient i.e Koc value of test chemical1,5 -bis(cyclohexyl amino)-9,10 -dihydroanthracene-9,10 -dione (CAS No. 15958 -68 -6)was estimated using the SciFinder database (American Chemical Society (ACS), 2017).The soil adsorption coefficient i.e Koc value of 1,5 -bis(cyclohexylamino)-9,10 -dihydroanthracene-9,10 -dione was estimated to be 449, 13500, 85900, 134000, 142000 and 143000 at pH range 1, 2, 3, 4, 5 and 6 -10, respectively (log Koc value ranges from 2.652 to 5.15) (at 25 deg C).
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 substance 1,5 -bis(cyclohexylamino)-9,10 -dihydro anthracene-9,10 -dione (CAS no. 15958 -68 -6) was estimated to be 119000 L/kg (log Koc = 5.07).The predicted KOC result based on the 5 OECD principles.
In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical 1,4-Bis(p-tolylamino)anthraquinone (CAS no.128-80-3), adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of read across chemical 1,4-Bis(p-tolylamino)anthraquinone. The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of substance 1,4 -Bis(p-tolylamino)anthraquinone was estimated to be 4800000 (Log Koc = 6.681). This Koc value indicates that the substance 1,4 -Bis(p-tolylamino)anthraquinone has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.
On the basis of above overall results for target chemical1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione(from EPI suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,2017) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the Koc value of test substance1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione ranges from 23.8 –143000indicating that the test chemical 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dionehas a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.
[LogKoc: 4.5458]
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