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EC number: 904-797-4 | CAS number: -
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- 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)
KOCWIN v2.00
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
c1cc(ccc1)c1cccc(c1)c1ccccc1, see also field '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 KOC for the uncharged molecule at 25 °C; screening information on adsorption (and desorption) is required for substances manufactured or imported in quantities of 10 t/y or more (see also attached QPRF).
- See attached QPRF for reliability assessment. - Guideline:
- other: ECHA Guidance Chapter R.6
- Principles of method if other than guideline:
- The estimation for soil adsorption of the test material was performed with US-EPA software EPWIN/KOCWIN v2.00: estimation using first-order Molecular Connectivity Index (MCI) and the so-called traditional method is based on the LogPow
- Type of method:
- other: QSAR estimation: KOCWIN v2.00: Koc estimate from MCI and Koc estimate from log Kow
- Specific details on test material used for the study:
- c1cc(ccc1)c1cccc(c1)c1ccccc1
- Test temperature:
- 25 °C
- Details on study design: HPLC method:
- Not relevant for QSAR
- Analytical monitoring:
- not required
- Details on sampling:
- Not relevant for QSAR
- Details on matrix:
- Not relevant for QSAR
- Details on test conditions:
- Not relevant for QSAR
- Type:
- other: Koc / MCI method
- Value:
- 180 500 L/kg
- Type:
- other: log Koc / MCI method
- Value:
- 5.26 dimensionless
- Type:
- other: Koc / Kow Method
- Value:
- 61 720 L/kg
- Type:
- other: log Koc / Kow method
- Value:
- 4.79 dimensionless
- Adsorption and desorption constants:
- Not relevant for QSAR
- Recovery of test material:
- Not relevant for QSAR
- Concentration of test substance at end of adsorption equilibration period:
- Not relevant for QSAR
- Concentration of test substance at end of desorption equilibration period:
- Not relevant for QSAR
- Details on results (Batch equilibrium method):
- Not relevant for QSAR
- Statistics:
- Not relevant for QSAR
- Conclusions:
- The study report describes a scientifically accepted calculation method to determine the soil adsorption coefficient using the US-EPA software KOCWIN v2.00. No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable.
Estimation of Koc value by EPIWIN (KOCWIN, v2.0), by MCI methodology:
The Koc was found to be 180500 L/kg (5.26 log Koc). - Executive summary:
The prediction of organic-normalized sorption coefficient for soil adsorption property of m-terphenyl was determined by the KOCWIN v2.00 (EPIWIN software) by US-EPA. The program estimates the organic-normalized sorption coefficient for soil (and also for sediment), which is designated as Koc. The model used in this estimation is the Salbjic molecular connectivity (MCI) method that includes improved correction factors, resulting a Koc value of
180500 L/kg (5.26 log Koc) for m-terphenyl. The estimation based on the LogPow value of m-terphenyl reveals an estimated Koc of 61720 L/Kg (LogKoc = 4.79).
- Endpoint:
- adsorption / desorption: screening
- 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)
KOCWIN v2.00
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
c1cc(ccc1)c1ccccc1c1ccccc1, see also field '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 KOC for the uncharged molecule at 25 °C; screening information on adsorption (and desorption) is required for substances manufactured or imported in quantities of 10 t/y or more (see also attached QPRF).
- See attached QPRF for reliability assessment. - Guideline:
- other: ECHA Guidance Chapter R.6
- Principles of method if other than guideline:
- The estimation for soil adsorption of the test material was performed with US-EPA software EPWIN/KOCWIN v2.00: estimation using first-order Molecular Connectivity Index (MCI) and the so-called traditional method is based on the LogPow
- Type of method:
- other: QSAR estimation: KOCWIN v2.00: Koc estimate from MCI and Koc estimate from log Kow
- Specific details on test material used for the study:
- c1cc(ccc1)c1ccccc1c1ccccc1
- Test temperature:
- 25 °C
- Details on study design: HPLC method:
- Not relevant for QSAR
- Analytical monitoring:
- not required
- Details on sampling:
- Not relevant for QSAR
- Details on matrix:
- Not relevant for QSAR
- Details on test conditions:
- Not relevant for QSAR
- Type:
- other: Koc / MCI method
- Value:
- 184 100 L/kg
- Type:
- other: log Koc / MCI method
- Value:
- 5.27 dimensionless
- Type:
- other: Koc / Kow Method
- Value:
- 61 720 L/kg
- Type:
- other: log Koc / Kow method
- Value:
- 4.79 dimensionless
- Adsorption and desorption constants:
- Not relevant for QSAR
- Recovery of test material:
- Not relevant for QSAR
- Concentration of test substance at end of adsorption equilibration period:
- Not relevant for QSAR
- Concentration of test substance at end of desorption equilibration period:
- Not relevant for QSAR
- Details on results (Batch equilibrium method):
- Not relevant for QSAR
- Statistics:
- Not relevant for QSAR
- Conclusions:
- The study report describes a scientifically accepted calculation method to determine the soil adsorption coefficient using the US-EPA software KOCWIN v2.00. No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable.
Estimation of Koc value by EPIWIN (KOCWIN, v2.0), by MCI methodology:
The Koc was found to be 184100 L/kg (5.27 log Koc). - Executive summary:
The prediction of organic-normalized sorption coefficient for soil adsorption property of o-terphenyl was determined by the KOCWIN v2.00 (EPIWIN software) by US-EPA. The program estimates the organic-normalized sorption coefficient for soil (and also for sediment), which is designated as Koc. The model used in this estimation is the Salbjic molecular connectivity (MCI) method that includes improved correction factors, resulting a Koc value of 184100 L/kg (5.27 log Koc) for o-terphenyl. The estimation based on the LogPow value of o-terphenyl reveals an estimated Koc of 61720 L/Kg (LogKoc = 4.79).
Referenceopen allclose all
Koc Estimate from MCI |
|
First Order Molecular Connectivity Index |
8.933 |
Non-Corrected Log Koc (0.5213 MCI + 0.60) |
5.2564 |
Fragment Correction(s) |
|
None |
|
Corrected Log Koc |
5.2564 |
Estimated Koc |
1.805e+005L/kg |
Koc Estimate from Log Kow |
|
Log Kow (Kowwin estimate) |
5.52 |
Non-Corrected Log Koc (0.8679 logKow - 0.0004) |
4.7904 |
Fragment Correction(s) |
|
None |
|
Corrected Log Koc . |
4.7904 |
Estimated Koc |
6.172e+004 |
The QPRF report has been created for both prediction, it contains the results of the estimated Koc by the MCI method and of the estimated KOc by the LogKow based method.
Koc Estimate from MCI |
|
First Order Molecular Connectivity Index |
8.949 |
Non-Corrected Log Koc (0.5213 MCI + 0.60) |
5.2652 |
Fragment Correction(s) |
|
None |
|
Corrected Log Koc |
5.2652 |
Estimated Koc |
1.841e+005 L/kg |
Koc Estimate from Log Kow |
|
Log Kow (Kowwin estimate ) |
5.52 |
Non-Corrected Log Koc (0.8679 logKow - 0.0004 ) |
4.7904 |
Fragment Correction(s) |
|
None |
|
Corrected Log Koc . |
4.7904 |
Estimated Koc |
6.172e+004 |
The QPRF report has been created for both prediction, it contains the results of the estimated Koc by the MCI method and of the estimated KOc by the LogKow based method.
Description of key information
The prediction of organic-normalized sorption coefficient for soil adsorption property of m- and o-terphenyl was determined by the KOCWIN v2.00 (EPIWIN software) by US-EPA. The program estimates the organic-normalized sorption coefficient for soil (and also for sediment), which is designated as Koc. The model used in this estimation is the Salbjic molecular connectivity (MCI) method that includes improved correction factors, resulting a Koc value of
180500 L/kg (5.26 log Koc) for m-terphenyl was predicted. The estimation based on the LogPow value of m-terphenyl reveals an estimated Koc of 61720 L/Kg (LogKoc = 4.79). Furthermore, a Koc value of 184100 L/kg (5.27 log Koc) was predicted for o-terphenyl. The estimation based on the LogPow value of o-terphenyl reveals an estimated Koc of 61720 L/Kg (LogKoc = 4.79).
Key value for chemical safety assessment
- Koc at 20 °C:
- 182 650
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 Soil absorption coefficient (Koc / LogKoc). 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 the Soil absorption coefficient are not provided.
Assessment
The estimation revealed a Koc of 180500 L/kg (LogKoc = 5.26) for m-terphenyl and a Koc value of 184100 (LogKoc = 5.27) for o-terphenyl.
The weighted mean Koc value of 182650 (weighted Log Koc = 5.26) was calculated using the two Koc values derived from the EPIWIN-QSAR-calculations for m-terphenyl and o-terphenyl and taking into account the available percentage (w/w) of the respective isomers in the reaction mass.
[LogKoc: 5.26]
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