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EC number: - | CAS number: -
- 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
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- 1. SOFTWARE
EpiSuite v4.11, US EPA, 2012
2. MODEL (incl. version number)
KOCWIN v2.00 (MCI method)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
main components:
CCCCCC1=CCCC1=O
C1(CCCCC)C(=O)C(CCCCC)=CC=1
C12(C3C(=C(CC)C1CC)CCC(=O)C=3)C=CC(=O)CC2
CCC(COC(=O)CC1CCC(=O)C1CCCCC)CCCC
CC(=O)OCC1CCC(C23C14C2CC(C3)C4(C)C)(C)C
O=C1CC2C3CC=C4CC(O)CC(C)C4C3CCC2(C)CO1
O=C1C(CCCCC)=C(C)C(CCCCC)=C1CCCCC
O=C1C(CCCCC)=C(CC)C(CCCCC)=C1CCCC
OCCCCC1C(=O)C(CCCCC)C(CCCCC)C1CCCCO
O=C1C(CCCCC)=C(CC\C=C\CC)C(CCCCC)=C1CCCCC
O=C1C(=CC=C1CCCCC)CC\C=C\OCCCCCC1=CC(CCCCC)=CC1=O
O=C1C(=CC(CCCC=C)=C1CCCCC)CCCC=C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Koc
MCI (molecular connectivity index) method
The equation derived by the non-polar (no correction factor) regression is:
log Koc = 0.5213 MCI + 0.60
(n = 69, r2 = 0.967, std dev = 0.247, avg dev = 0.199)
for comparison, the previous version of PCKOCWIN used a very similar equation:
log Koc = 0.53 MCI + 0.62
Adding in the correction factor regression yields the final MCI equation:
log Koc = 0.5213 MCI + 0.60 + ΣPfN
where ΣPfN is the summation of the products of all applicable correction factor coefficients multiplied by the number of times (N) that factor is counted for the structure.
- Defined domain of applicability:
Currently there is no universally accepted definition of model domain. However, users may wish to
consider the possibility that log P estimates are less accurate for compounds outside the MW
range of the training set compounds, and/or that have more instances of a given fragment than the
maximum for all training set compounds. It is also possible that a compound may have a functional
group(s) or other structural features not represented in the training set, and for which no fragment
coefficient was developed. These points should be taken into consideration when interpreting
model results.
Training Set Molecular Weights:
Minimum MW: 32.04
Maximum MW: 665.02
Average MW: 224.4
Validation Molecular Weights:
Minimum MW: 73.14
Maximum MW: 504.12
Average MW: 277.8
- Appropriate measures of goodness-of-fit and robustness and predictivity:
Overall, the MCI methodology is somewhat more accurate than the Log Kow methodology, although both methods yield good results. If the Training datasets are combined in to one dataset of 516 compounds (69 having no corrections plus 447 with corrections), the MCI methodology has an r2, standard deviation and average deviation of 0.916, 0.330 and 0.263, respectively.
5. APPLICABILITY DOMAIN
- Descriptor domain: The components of the substance are within the molecular weight range of the training set compounds, and all fragments are represented in the training set. Thus, it is concluded, that the substance is within the applicability domain.
- Similarity with analogues in the training set: several structures, which are considered to be similar, are present in the training set.
6. ADEQUACY OF THE RESULT
The QSAR prediction is valid and of good reliability. Thus, the result is adequate for chemical safety assessment. - Principles of method if other than guideline:
- Estimation of the Koc of the components by QSAR (EpiSuite v4.11, US EPA, 2012; KOCWIN v2.00 (MCI method))
- GLP compliance:
- no
- Remarks:
- not applicable for in silico method
- Type of method:
- other: QSAR
- Specific details on test material used for the study:
- main constituents were used for QSAR modelling
- Type:
- log Koc
- Value:
- 5.2 dimensionless
- Remarks on result:
- other: weighted mean
- Type:
- Koc
- Value:
- >= 180.2 - <= 2 260 000 L/kg
- Conclusions:
- The Koc of the constituents was estimated using EpiSuite v4.11, US EPA, 2012, KOCWIN v2.00 (MCI method), resulting in Koc values ranging from 180.2 to 2260000 L/kg with a weighted mean log Koc of 5.2
Reference
KOCWIN Program (v2.00) Results:
==============================
SMILES : CCCCCC1=CCCC1(=O)
CHEM :
MOL FOR: C10 H16 O1
MOL WT : 152.24
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 5.343
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.3849
Fragment Correction(s):
1 Ketone (-C-CO-C-) ................... : -1.1290
Corrected Log Koc .................................. : 2.2558
Estimated Koc: 180.2 L/kg <===========
KOCWIN Program (v2.00) Results:
==============================
SMILES : C1(CCCCC)C(=O)C(CCCCC)=CC=1
CHEM :
MOL FOR: C15 H24 O1
MOL WT : 220.36
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 7.791
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.6614
Fragment Correction(s):
1 Ketone (-C-CO-C-) ................... : -1.1290
Corrected Log Koc .................................. : 3.5323
Estimated Koc: 3407 L/kg <===========
KOCWIN Program (v2.00) Results:
==============================
SMILES : C12(C3C(=C(CC)C1CC)CCC(=O)C=3)C=CC(=O)CC2
CHEM :
MOL FOR: C18 H22 O2
MOL WT : 270.37
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 9.619
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.6144
Fragment Correction(s):
2 Ketone (-C-CO-C-) ................... : -2.2581
Corrected Log Koc .................................. : 3.3563
Estimated Koc: 2272 L/kg <===========
KOCWIN Program (v2.00) Results:
==============================
SMILES : CCC(COC(=O)CC1CCC(=O)C1CCCCC)CCCC
CHEM :
MOL FOR: C20 H36 O3
MOL WT : 324.51
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 11.117
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.3951
Fragment Correction(s):
1 Ketone (-C-CO-C-) ................... : -1.1290
1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970
Corrected Log Koc .................................. : 3.9691
Estimated Koc: 9313 L/kg <===========
KOCWIN Program (v2.00) Results:
==============================
SMILES : CC(=O)OCC1CCC(C23C14C2CC(C3)C4(C)C)(C)C
CHEM :
MOL FOR: C18 H28 O2
MOL WT : 276.42
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 9.216
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.4041
Fragment Correction(s):
1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970
Corrected Log Koc .................................. : 4.1071
Estimated Koc: 1.28e+004 L/kg <===========
KOCWIN Program (v2.00) Results:
==============================
SMILES : O=C1CC2C3CC=C4CC(O)CC(C)C4C3CCC2(C)CO1
CHEM :
MOL FOR: C19 H28 O3
MOL WT : 304.43
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 10.477
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.0615
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH) ........... : -1.3179
1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970
Corrected Log Koc .................................. : 3.4466
Estimated Koc: 2796 L/kg <===========
KOCWIN Program (v2.00) Results:
==============================
SMILES : O=C1C(CCCCC)=C(C)C(CCCCC)=C1CCCCC
CHEM :
MOL FOR: C21 H36 O1
MOL WT : 304.52
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 10.667
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.1607
Fragment Correction(s):
1 Ketone (-C-CO-C-) ................... : -1.1290
Corrected Log Koc .................................. : 5.0317
Estimated Koc: 1.076e+005 L/kg <===========
KOCWIN Program (v2.00) Results:
==============================
SMILES : O=C1C(CCCCC)=C(CC)C(CCCCC)=C1CCCC
CHEM :
MOL FOR: C21 H36 O1
MOL WT : 304.52
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 10.705
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.1805
Fragment Correction(s):
1 Ketone (-C-CO-C-) ................... : -1.1290
Corrected Log Koc .................................. : 5.0515
Estimated Koc: 1.126e+005 L/kg <===========
KOCWIN Program (v2.00) Results:
==============================
SMILES : OCCCCC1C(=O)C(CCCCC)C(CCCCC)C1CCCCO
CHEM :
MOL FOR: C23 H44 O3
MOL WT : 368.61
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 12.705
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.2231
Fragment Correction(s):
1 Ketone (-C-CO-C-) ................... : -1.1290
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358
Corrected Log Koc .................................. : 3.4583
Estimated Koc: 2873 L/kg <===========
KOCWIN Program (v2.00) Results:
==============================
SMILES : O=C1C(CCCCC)=C(CCC=CCC)C(CCCCC)=C1CCCCC
CHEM :
MOL FOR: C26 H44 O1
MOL WT : 372.64
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 13.205
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.4838
Fragment Correction(s):
1 Ketone (-C-CO-C-) ................... : -1.1290
Corrected Log Koc .................................. : 6.3548
Estimated Koc: 2.263e+006 L/kg <===========
KOCWIN Program (v2.00) Results:
==============================
SMILES : O=C2C(=CC=C2CCCCC)CCC=COCCCCCC1=CC(CCCCC)=CC1(=O)
CHEM :
MOL FOR: C29 H42 O3
MOL WT : 438.66
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 15.651
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 8.7589
Fragment Correction(s):
2 Ketone (-C-CO-C-) ................... : -2.2581
1 Ether, aliphatic (-C-O-C-) .......... : -0.8716
Corrected Log Koc .................................. : 5.6292
Estimated Koc: 4.258e+005 L/kg <===========
KOCWIN Program (v2.00) Results:
==============================
SMILES : O=C1C(=CC(CCCC=C)=C1CCCCC)CCCC=C
CHEM :
MOL FOR: C20 H30 O1
MOL WT : 286.46
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 10.240
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.9379
Fragment Correction(s):
1 Ketone (-C-CO-C-) ................... : -1.1290
Corrected Log Koc .................................. : 4.8088
Estimated Koc: 6.439e+004 L/kg <===========
Description of key information
The Koc of the constituents was estimated using EpiSuite v4.11, US EPA, 2012, KOCWIN v2.00 (MCI method), resulting in Koc values ranging from 180.2 to 2260000 L/kg with a weighted mean log Koc of 5.2
Key value for chemical safety assessment
- Koc at 20 °C:
- 161 794
Additional information
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.