Registration Dossier
Registration Dossier
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EC number: 200-574-4 | CAS number: 64-04-0
Bioaccumulation: aquatic / sediment
Administrative data
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Remarks:
- The substance is entirely within the applicability domain (AD) of the submodel according to Meylan et al. (1997/1999), but not within the AD of the submodels according to Arnot & Gobas (2003) and Arnot et al. (2008), due to the substance's property to appreciably ionize at physiological pH.
- Justification for type of information:
- 1. SOFTWARE
Estimation Programs Interface (EPI) Suite for Microsoft Windows, v4.11 (US EPA, 2012)
2. MODEL (incl. version number)
BCFBAF v3.01
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See section 'Test Material'.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.
5. APPLICABILITY DOMAIN
See attached QPRF.
6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- The model estimates the bioconcentration factor (BCF) for the uncharged molecule at 25 °C as required information point under Regulation (EC) No 1907/2006 [REACH], Annex IX, 9.3.2 Bioaccumulation in aquatic species, preferably fish (see also attached QMRF).
- See attached QPRF for reliability assessment.
Data source
Referenceopen allclose all
- Reference Type:
- other: EPIWIN calculation
- Title:
- Unnamed
- Year:
- 2 016
- Report date:
- 2016
- Reference Type:
- other: Estimation software
- Title:
- Estimation Programs Interface Suite for Microsoft Windows, v4.11
- Author:
- US-EPA
- Year:
- 2 012
- Bibliographic source:
- United States Environmental Protection Agency, Washington, DC, USA; November 2012
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Estimation of BCF, BAF and biotransformation rate using BCFBAF v3.01
- GLP compliance:
- no
Test material
- Reference substance name:
- Phenethylamine
- EC Number:
- 200-574-4
- EC Name:
- Phenethylamine
- Cas Number:
- 64-04-0
- Molecular formula:
- C8H11N
- IUPAC Name:
- 2-phenylethanamine
Constituent 1
Test organisms
- Test organisms (species):
- other: fish
Test conditions
- Details on estimation of bioconcentration:
- BASIS INFORMATION
- Measured/calculated logPow: measured
BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF v3.01 (EPI Suite v4.11)
- Result based on measured log Pow of: -1.35 (BASF AG, 1991)
Results and discussion
Bioaccumulation factoropen allclose all
- Type:
- BCF
- Value:
- 3.16 L/kg
- Basis:
- not specified
- Remarks on result:
- other: Bioconcentration factor (BCF; Meylan et al., 1997/1999)
- Remarks:
- The substance is within the applicability domain of the BCFBAF submodel.
- Type:
- BCF
- Value:
- 0.895 L/kg
- Basis:
- not specified
- Calculation basis:
- steady state
- Remarks on result:
- other: Arnot & Gobas BAF and steady-state BCF Arnot & Gobas, 2003: Upper trophic, incl. biotransformation
- Remarks:
- The substance is not within the applicability domain of the BCFBAF submodel; as it does appreciably ionize, the estimation may be less accurate.
- Type:
- BCF
- Value:
- 0.898 L/kg
- Basis:
- not specified
- Calculation basis:
- steady state
- Remarks on result:
- other: Arnot & Gobas BAF and steady-state BCF Arnot & Gobas, 2003: Upper trophic, excl. biotransformation
- Remarks:
- The substance is not within the applicability domain of the BCFBAF submodel; as it does appreciably ionize, the estimation may be less accurate.
- Type:
- BAF
- Value:
- 0.895 L/kg
- Basis:
- not specified
- Remarks on result:
- other: Arnot & Gobas BAF and steady-state BCF Arnot & Gobas, 2003: Upper trophic, incl. biotransformation
- Remarks:
- The substance is not within the applicability domain of the BCFBAF submodel; as it does appreciably ionize, the estimation may be less accurate.
- Type:
- BAF
- Value:
- 0.898 L/kg
- Basis:
- not specified
- Remarks on result:
- other: Arnot & Gobas BAF and steady-state BCF Arnot & Gobas, 2003: Upper trophic, excl. biotransformation
- Remarks:
- The substance is not within the applicability domain of the BCFBAF submodel; as it does appreciably ionize, the estimation may be less accurate.
- Details on kinetic parameters:
- Biotransformation half-life (days): 0.02
Biotransformation rate (kM, normalised to 10 g fish at 15 °C): 33.89/d
The substance is not within the applicability domain of the BCFBAF submodel: Biotransformation rate in fish (kM; Arnot et al., 2008a/b).
Any other information on results incl. tables
Summary Results:
Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.0205 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): -0.05 (BAF = 0.895 L/kg wet-wt)
Log Kow (experimental): 1.41
Log Kow used by BCF estimates: -1.35 (user entered)
Equation Used to Make BCF estimate:
Log BCF = 0.50
Correction(s): Value
Correction Factors Not Used for Log Kow < 1
Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt)
Whole Body Primary Biotransformation Rate Estimate for Fish:
TYPE |
NUM |
LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
1 |
Aliphatic amine [-NH2 or -NH-] |
0.4067 |
0.4067 |
Frag |
1 |
Alkyl substituent on aromatic ring |
0.1781 |
0.1781 |
Frag |
1 |
Unsubstituted phenyl group (C6H5-) |
-0.6032 |
-0.6032 |
Frag |
1 |
Aromatic-CH2 |
-0.3365 |
-0.3365 |
Frag |
5 |
Aromatic-H |
0.2664 |
1.3319 |
Frag |
1 |
-CH2- [linear] |
0.0242 |
0.0242 |
Frag |
1 |
Benzene |
-0.4277 |
-0.4277 |
L Kow |
* |
Log Kow = -1.35 (user-entered ) |
0.3073 |
-0.4149 |
MolWt |
* |
Molecular Weight Parameter |
-0.3108 |
|
Const |
* |
Equation Constant |
-1.5371 |
|
RESULT |
LOG Bio Half-Life (days) |
-1.6893 |
||
RESULT |
Bio Half-Life (days) |
0.02045 |
||
NOTE |
Bio Half-Life Normalized to 10 g fish at 15 deg C |
|
||
Biotransformation Rate Constant:
kM (Rate Constant): 33.89 /day (10 gram fish)
kM (Rate Constant): 19.06 /day (100 gram fish)
kM (Rate Constant): 10.72 /day (1 kg fish)
kM (Rate Constant): 6.027 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = -0.048 (BCF = 0.8951 L/kg wet-wt)
Estimated Log BAF (upper trophic) = -0.048 (BAF = 0.8951 L/kg wet-wt)
Estimated Log BCF (mid trophic) = -0.030 (BCF = 0.9334 L/kg wet-wt)
Estimated Log BAF (mid trophic) = -0.030 (BAF = 0.9334 L/kg wet-wt)
Estimated Log BCF (lower trophic) = -0.026 (BCF = 0.942 L/kg wet-wt)
Estimated Log BAF (lower trophic) = -0.026 (BAF = 0.942 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = -0.047 (BCF = 0.8978 L/kg wet-wt)
Estimated Log BAF (upper trophic) = -0.047 (BAF = 0.8978 L/kg wet-wt)
Applicant's summary and conclusion
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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