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EC number: 271-676-4 | CAS number: 68603-84-9
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation: aquatic / sediment
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted calculation method
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Modelling of BCF with BCFBAF program (v3.00) on the basis of measured log Pow
- GLP compliance:
- no
- Details on estimation of bioconcentration:
- BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF v3.00
- Result based on measured/estimated log Pow
- equation used to make BCF estimate: log BCF = 0.50 (Ionic; Log Kow dependent) - Type:
- BCF
- Value:
- ca. 3.2 L/kg
- Basis:
- not specified
- Calculation basis:
- other: BCFBAF v3.00
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- Carboxylic acids C5-9 have a low potential for bioaccumulation in aquatic organisms.
- Executive summary:
Based on a measured /estimated log Pow, the BCF of Carboxylic acids C5 -9 was estimated to be 3.2 by using the BCFBAF program (v3.00). This indicates that Carboxylic Acids, C5 -9 have a low potential for bioaccumulation in aquatic organisms.
- Endpoint:
- bioaccumulation: aquatic / sediment
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- other information
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- other: Secondary source
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Estimation of BCF based on log Kow (regression-derived equation)
- Type:
- BCF
- Value:
- 3
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- Carboxylic acids, C5-9 acid have a low potential for bioaccumulation.
- Executive summary:
According to a classification scheme, an estimated BCF from 3 to 7 from the applicable log Kow and a regression-derived equations, suggest the potential for bioconcentration in aquatic organisms is low (HSDB, 2019).
- Endpoint:
- bioaccumulation in sediment species: invertebrate
- Data waiving:
- study scientifically not necessary / other information available
- Justification for data waiving:
- other:
Referenceopen allclose all
SMILES : O=C(O)CCCCCCCC
CHEM : Nonanoic acid
MOL FOR: C9 H18 O2
MOL WT : 158.24
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.865 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 2.20 (BAF = 157 L/kg wet-wt)
=============================
BCF (Bioconcentration Factor):
=============================
Log Kow (estimated) : 3.52
Log Kow (experimental): 3.42
Log Kow used by BCF estimates: 3.42 (user entered)
Equation Used to Make BCF estimate:
Log BCF = 0.50 (Ionic; Log Kow dependent)
Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt)
SMILES : O=C(O)CCCCCCC
CHEM : Octanoic acid
MOL FOR: C8 H16 O2
MOL WT : 144.22
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.684 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 1.92 (BAF = 83.6 L/kg wet-wt)
=============================
BCF (Bioconcentration Factor):
=============================
Log Kow (estimated) : 3.03
Log Kow (experimental): 3.05
Log Kow used by BCF estimates: 3.05
Equation Used to Make BCF estimate:
Log BCF = 0.50 (Ionic; Log Kow dependent)
Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt)
SMILES : O=C(O)CCCCCC
CHEM : Heptanoic acid
MOL FOR: C7 H14 O2
MOL WT : 130.19
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.45 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 1.39 (BAF = 24.3 L/kg wet-wt)
=============================
BCF (Bioconcentration Factor):
=============================
Log Kow (estimated) : 2.54
Log Kow (experimental): 2.42
Log Kow used by BCF estimates: 2.42
Equation Used to Make BCF estimate:
Log BCF = 0.50 (Ionic; Log Kow dependent)
Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt)
SMILES : O=C(O)CCCCC
CHEM : Hexanoic acid
MOL FOR: C6 H12 O2
MOL WT : 116.16
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.325 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 0.94 (BAF = 8.69 L/kg wet-wt)
=============================
BCF (Bioconcentration Factor):
=============================
Log Kow (estimated) : 2.05
Log Kow (experimental): 1.92
Log Kow used by BCF estimates: 1.92
Equation Used to Make BCF estimate:
Log BCF = 0.50 (Ionic; Log Kow dependent)
Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt)
SMILES : O=C(O)CCCC
CHEM : Pentanoic acid
MOL FOR: C5 H10 O2
MOL WT : 102.13
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.229 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 0.51 (BAF = 3.2 L/kg wet-wt)
=============================
BCF (Bioconcentration Factor):
=============================
Log Kow (estimated) : 1.56
Log Kow (experimental): 1.39
Log Kow used by BCF estimates: 1.39
Equation Used to Make BCF estimate:
Log BCF = 0.50 (Ionic; Log Kow dependent)
Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt)
An estimated BCF of 3 was calculated in fish for nonanoic acid(SRC), using a log Kow of 3.42(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC).
(1) Sangster J; LOGKOW Databank, Sangster Res Lab, Montreal Quebec, Canada (1994)
(2) Meylan WM et al; Environ Toxicol Chem 18: 664-72 (1999)
(3) Franke C et al; Chemosphere 29: 1501-14 (1994)
An
estimated BCF of 3 was calculated in fish for octanoic
acid(SRC),
using a log Kow of 3.05(1) and a regression-derived equation(2).
According to a classification scheme(3), this BCF suggests the potential
for bioconcentration in aquatic organisms is low(SRC).
(1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 49 (1995)
(2) Meylan WM et al; Environ Toxicol Chem 18: 664-72 (1999)
(3) Franke C et al; Chemosphere 29: 1501-14 (1994)
An estimated BCF of 3 was calculated in fish for heptanoic acid(SRC), using a log Kow of 2.42(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC).
(1) Sangster J; LOGKOW Databank, Sangster Res Lab, Montreal Quebec, Canada (1994)
(2) Meylan WM et al; Environ Toxicol Chem 18: 664-72 (1999)
(3) Franke C et al; Chemosphere 29: 1501-14 (1994)
An estimated BCF of 3 was calculated for hexanoic acid(SRC), using a log Kow of 1.92(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC).
(1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 24 (1995);
(2) Meylan WM et al; Environ Toxicol Chem 18: 664-72 (1999);
(3) Franke C et al; Chemosphere 29: 1501-14 (1994).
An estimated BCF of 7 was calculated for n-pentanoic acid(SRC), using a log Kow of 1.39(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC).
(1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR (consult ed) Washington, DC: Amer Chem Soc p. 14 (1995)
(2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 5-4, 5-10 (1990)
(3) Franke C et al; Chemosphere 29: 1501-14 (1994)
Description of key information
BCF = 3.2 (estimated from BCFBAF v3.00)
Key value for chemical safety assessment
- BCF (aquatic species):
- 3.2 L/kg ww
Additional information
In accordance with column 2 of Annex IX, the study does not need to be conducted if the substance has a low potential for bioaccumulation. The BCF of 3.2 indicates a low potential for bioaccumulation. In addition the substance is readily biodegradable (Tosin, 2018). Therefore and for reasons of animal welfare a fish study is not performed.
Based on a measured/estimated log Pow of the constituents, the BCF of Carboxylic acids, C5 -9 was estimated to be 3.2 using the BCFBAF program (v3.00). This indicates that this UVCB substance has a low potential for bioaccumulation in aquatic organisms.
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.
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