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EC number: 904-797-4 | CAS number: -
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018-04-23
- 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:
- 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
c1cc(ccc1)c1cccc(c1)c1ccccc1, see also section 'Test Material'
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached justification 'QMRF'.
5. APPLICABILITY DOMAIN
See attached justification '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 (see also attached QMRF).
- See attached QPRF for reliability assessment. - Guideline:
- other: ECHA Guidance R.6
- Principles of method if other than guideline:
- Calculated with SRC BCFBAF v3.01
- Specific details on test material used for the study:
- c1cc(ccc1)c1cccc(c1)c1ccccc1
- Test organisms (species):
- other: fish (Calculation of aquatic BCF by EPI-Win (BCFBAF, v3.01)
- Test type:
- other: Calculation of aquatic BCF by EPI-Win (BCFBAF, v3.01)
- Water / sediment media type:
- natural water: freshwater
- Details on estimation of bioconcentration:
- BASIS INFORMATION
- Measured/calculated logPow: calculated
BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF Program (v3.01) (part of EPI Suite v4.10)
- Result based on estimated log Pow of: 5.52 - Type:
- other: log BCF
- Value:
- 3.31 dimensionless
- Type:
- BCF
- Value:
- 2 041 L/kg
- Validity criteria fulfilled:
- yes
- Conclusions:
- The BCF was found to be 2041 L/kg wet-wt (3.31 log BCF) in fish.
- Executive summary:
The Bioconcentration Factor (BCF) of m-Terphenyl in fish was predicted with the model BCFBAF v3.1 implemented in the software EPIWIN v4.11. For m-terphenyl a BCF of 2041 L/kg wet-wt (3.31 log BCF) was predicted.
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018-04-23
- 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:
- 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
c1cc(ccc1)c1ccccc1c1ccccc1, see also section 'Test Material'
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached justification 'QMRF'.
5. APPLICABILITY DOMAIN
See attached justification '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 (see also attached QMRF).
- See attached QPRF for reliability assessment. - Guideline:
- other: ECHA Guidance R.6
- Principles of method if other than guideline:
- Calculated with SRC BCFBAF v3.01
- Specific details on test material used for the study:
- c1cc(ccc1)c1ccccc1c1ccccc1
- Test organisms (species):
- other: fish (Calculation of aquatic BCF by EPI-Win (BCFBAF, v3.01)
- Test type:
- other: Calculation of aquatic BCF by EPI-Win (BCFBAF, v3.01)
- Water / sediment media type:
- natural water: freshwater
- Details on estimation of bioconcentration:
- BASIS INFORMATION
- Measured/calculated logPow: estimated
BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF Program (v3.01) (part of EPI Suite v4.10)
- Result based on estimated log Pow of: 5.52 - Type:
- other: log BCF
- Value:
- 3.31 dimensionless
- Type:
- BCF
- Value:
- 2 041 L/kg
- Conclusions:
- The BCF was found to be 2041 L/kg wet-wt (3.31 log BCF) in fish.
- Executive summary:
The Bioconcentration Factor (BCF) of o-Terphenyl in fish was predicted with the model BCFBAF v3.1 implemented in the software EPIWIN v4.11. For o-terphenyl a BCF of 2041 L/kg wet-wt (3.31 log BCF) was predicted.
Referenceopen allclose all
Summary Results:
Log BCF (regression-based estimate): 3.31 (BCF = 2.04e+003 L/kg wet-wt)
Biotransformation Half-Life (days) : 6.44 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 3.55 (BAF = 3.53e+003 L/kg wet-wt)
Log Kow (estimated) : 5.52
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 5.52
Equation Used to Make BCF estimate:
Log BCF = 0.6598 log Kow - 0.333 + Correction
Correction(s): Value
No applicable Correction Factors
Estimated Log BCF = 3.310 (BCF = 2041 L/kg wet-wt)
Whole Body Primary Biotransformation Rate Estimate for Fish:
Type |
Num |
Log Biotransformation Fragment Description |
Coeff |
Value |
Frag |
2 |
Unsubstituted phenyl group (C6H5-) |
-0.6032 |
-1.2064 |
Frag |
14 |
Aromatic-H |
0.2664 |
3.7293 |
Frag |
3 |
Benzene |
-0.4277 |
-1.2832 |
L Kow |
* |
Log Kow = 5.52 (KowWin estimate) |
0.3073 |
1.6968 |
MolWt |
* |
Molecular Weight Parameter |
|
-0.5906 |
Const |
* |
Equation Constant |
|
-1.5371 |
Result |
Log Bio Half-Life (days)
|
0.8089 |
||
Result |
Bio Half-Life (days)
|
6.44 |
||
Note |
Bio Half-Life Normalized to 10 g fish at 15 °C |
|||
Biotransformation Rate Constant:
kM (Rate Constant): 0.1076 /day (10 gram fish)
kM (Rate Constant): 0.06053 /day (100 gram fish)
kM (Rate Constant): 0.03404 /day (1 kg fish)
kM (Rate Constant): 0.01914 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 3.345 (BCF = 2215 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 3.547 (BAF = 3525 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 3.456 (BCF = 2860 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 3.816 (BAF = 6544 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 3.485 (BCF = 3055 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 3.995 (BAF = 9881 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 4.201 (BCF = 1.589e+004 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 5.833 (BAF = 6.805e+005 L/kg wet-wt)
Summary Results:
Log BCF (regression-based estimate): 3.31 (BCF = 2.04e+003 L/kg wet-wt)
Biotransformation Half-Life (days) : 6.44 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 3.63 (BAF = 4.24e+003 L/kg wet-wt)
Experimental BCF-kM Database Structure Match:
--------------------------------------------
Name : 1,1 :2 ,1 -Terphenyl
CAS Num : 000084-15-1
Log BCF : 3.4769 (BCF = 3e+003 L/kg wet-wt)
BCF Data : BCF Validation Set
Log Bio HL: 0.861 (Bio Half-life = 7.26 days)
Bio Data : kM Validation Set
Log Kow (estimated) : 5.52
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 5.52
Equation Used to Make BCF estimate:
Log BCF =0.6598 log Kow - 0.333 + Correction
Correction(s): Value
No applicable Correction Factors
Estimated Log BCF = 3.310 (BCF = 2041 L/kg wet-wt)
Whole Body Primary Biotransformation Rate Estimate for Fish:
Type |
Num |
Log Biotransformation Fragment Description |
Coeff |
Value |
Frag |
2 |
Unsubstituted phenyl group (C6H5-) |
-0.6032 |
-1.2064 |
Frag |
14 |
Aromatic-H |
0.2664 |
3.7293 |
Frag |
3 |
Benzene |
-0.4277 |
-1.2832 |
L Kow |
* |
Log Kow = 5.52 (KowWin estimate) |
0.3073 |
1.6968 |
MolWt |
* |
Molecular Weight Parameter |
|
-0.5906 |
Const |
* |
Equation Constant |
|
-1.5371 |
Result |
Log Bio Half-Life (days)
|
0.8089 |
||
Result |
Bio Half-Life (days)
|
6.44 |
||
Note |
Bio Half-Life Normalized to 10 g fish at 15 °C |
|||
Biotransformation Rate Constant:
kM (Rate Constant): 0.1076/day (10 gram fish)
kM (Rate Constant): 0.06053/day (100 gram fish)
kM (Rate Constant): 0.03404/day (1 kg fish)
kM (Rate Constant): 0.01914/day (10 kg fish)
Note: For Arnot-Gobas BCF & BAF Methods, Experimental Km Half-Life Used:
Exp Km Half-Life = 0.861 days (Rate Constant = 0.09546/ day)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 3.390 (BCF = 2453 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 3.628 (BAF = 4245 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 3.498 (BCF = 3148 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 3.884 (BAF = 7657 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 3.525 (BCF = 3352 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 4.050 (BAF = 1.122e+004 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 4.201 (BCF = 1.589e+004 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 5.833 (BAF = 6.805e+005 L/kg wet-wt)
Description of key information
Key value for chemical safety assessment
- BCF (aquatic species):
- 2 041 L/kg ww
Additional information
QSAR-disclaimer
In Article 13 of Regulation (EC) No 1907/2006, it is laid down that information on intrinsic properties of substances may be generated by means other than tests, provided that the conditions set out in Annex XI (of the same Regulation) are met. Furthermore, according to Article 25 of the same Regulation testing on vertebrate animals shall be undertaken only as a last resort.
According to Annex XI of Regulation (EC) No 1907/2006 (Q)SAR results can be used if (1) the scientific validity of the (Q)SAR model has been established, (2) the substance falls within the applicability domain of the (Q)SAR model, (3) the results are adequate for the purpose of classification and labeling and/or risk assessment and (4) adequate and reliable documentation of the applied method is provided.
For the assessment of the m- and o-terphenyl(Q)SAR results were used for the estimation of the Bioconcentration factor. The criteria listed in Annex XI of Regulation (EC) No 1907/2006 are considered to be adequately fulfilled and therefore the endpoint(s) sufficiently covered and suitable for risk assessment.
Therefore, further experimental studies on Bioaccumulation are not provided.
Assessment
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.
