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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

Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Remarks:
- BCFBAF v3.01
- 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 adequate and reliable documentation / justification
- Justification for type of information:
- Modeling report of BCFBAF v3.01, a model contained within EPI-Suite version 4.11, a reliable QSAR model.
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Parameter estimation by QSAR, using BCFBAF v3.01, a model within EPI Suite version 4.11, from the U.S. Environmental Protection Agency (EPA), a validated QSAR program which is part of the OECD (Q)SAR Toolbox.
- GLP compliance:
- no
- Remarks:
- Not applicable
- Key result
- Type:
- BCF
- Value:
- 228 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other:
- Remarks:
- estimated using modeling report of BCFBAF v3.01, a model contained within EPI-Suite v 4.11, a reliable (Q)SAR model.
- Type:
- other: log BCF
- Value:
- 2.36 dimensionless
- Basis:
- whole body w.w.
- Calculation basis:
- other:
- Remarks:
- estimated using modeling report of BCFBAF v3.01, a model contained within EPI-Suite v4.11, a reliable (Q)SAR model.
- Type:
- BAF
- Value:
- 40.8 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other:
- Remarks:
- other QSAR prediction estimated using modeling report of BCFBAF v 3.01, a model contained within EPI-Suite v 4.11, a reliable (Q)SAR model.
- Validity criteria fulfilled:
- yes
- Remarks:
- Validated QSAR, part of the OECD (Q)SAR Toolbox
- Conclusions:
- The estimated log BCF for Pentamid KH was 2.357 (estimated BCF = 227.7 L/kg wet weight).
Reference
BCFBAF Program (v3.01) Results:
==============================
SMILES : O=C(NCCCCCCCCCCCCCCCCCC)c(ccc(c1)C(=O)OC)c1
CHEM : Benzoic acid, 4- (octadecylamino)carbonyl -, methyl ester
MOL FOR: C27 H45 N1 O3
MOL WT : 431.66
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 2.36 (BCF = 228 L/kg wet-wt)
Biotransformation Half-Life (days) : 2.88 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 1.61 (BAF = 40.8 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 9.39
Equation Used to Make BCF estimate:
Log BCF = -0.49 log Kow + 7.554 + Correction
Correction(s): Value
Alkyl chains (8+ -CH2- groups) -0.596
Estimated Log BCF = 2.357 (BCF = 227.7 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0341
Frag | 1 | Ester [-C(=O)-O-C] | -0.7605 | -0.7605
Frag | 1 | Amide [-C(=O)-N or -C(=S)-N] | -0.5952 | -0.5952
Frag | 4 | Aromatic-H | 0.2664 | 1.0655
Frag | 2 | Methyl [-CH3] | 0.2451 | 0.4902
Frag | 17 | -CH2- [linear] | 0.0242 | 0.4112
Frag | 1 | Benzene | -0.4277 | -0.4277
L Kow| * | Log Kow = 9.39 (KowWin estimate) | 0.3073 | 2.8853
MolWt| * | Molecular Weight Parameter | | -1.1069
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | 0.4589
RESULT | Bio Half-Life (days) | | 2.876
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 0.241 /day (10 gram fish)
kM (Rate Constant): 0.1355 /day (100 gram fish)
kM (Rate Constant): 0.0762 /day (1 kg fish)
kM (Rate Constant): 0.04285 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 0.507 (BCF = 3.216 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.611 (BAF = 40.8 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 0.615 (BCF = 4.126 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 2.377 (BAF = 238 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 0.650 (BCF = 4.462 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 2.823 (BAF = 665.9 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 2.511 (BCF = 324.2 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 6.209 (BAF = 1.617e+006 L/kg wet-wt)
Description of key information
The bioconcentration factor (BCF) was estimated by BCFBAF v3.01, a model within Estimation Programs Interface Suite™ for Microsoft® Windows, v4.11. This estimated BCF is useful to evaluate the potential for bioaccumulation in both aquatic and terrestrial habitats.
The estimated log BCF for Pentamid KH was 2.36 (estimated BCF = 228 L/kg wet weight).
Key value for chemical safety assessment
- BCF (aquatic species):
- 228 L/kg ww
Additional information
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