Registration Dossier
Registration Dossier
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EC number: 616-291-8 | CAS number: 76114-73-3
Adsorption / desorption
Administrative data
- Endpoint:
- adsorption / desorption
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2011-05-04 till 2011-05-06
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: QSAR estimation report with GLP
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 011
- Report date:
- 2011
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR estimation of Soil Adsorption Coefficient (Koc) with KOCWIN
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- other: QSAR estimation
Test material
- Reference substance name:
- 2-Propynyl butylcarbamate
- EC Number:
- 616-291-8
- Cas Number:
- 76114-73-3
- Molecular formula:
- C8H13NO2
- IUPAC Name:
- 2-Propynyl butylcarbamate
- Details on test material:
- not applicable QSAR estimation with KOCWIN
Constituent 1
- Radiolabelling:
- no
Study design
- Test temperature:
- not applicable QSAR estimation with KOCWIN
HPLC method
- Details on study design: HPLC method:
- not applicable QSAR estimation with KOCWIN
Batch equilibrium or other method
- Analytical monitoring:
- not required
- Details on sampling:
- not applicable QSAR estimation with KOCWIN
- Details on matrix:
- not applicable QSAR estimation with KOCWIN
- Details on test conditions:
- not applicable QSAR estimation with KOCWIN
- Computational methods:
- In this study US-EPA’s KOCWIN software is used to estimate the KOC of PBC. KOCWIN estimates KOC with a QSAR utilising Molecular Connectivity Index (MCI).
Results and discussion
Results: HPLC method
- Details on results (HPLC method):
- not applicable QSAR estimation with KOCWIN
Results: Batch equilibrium or other method
- Adsorption and desorption constants:
- not applicable QSAR estimation with KOCWIN
- Recovery of test material:
- not applicable QSAR estimation with KOCWIN
- Concentration of test substance at end of adsorption equilibration period:
- not applicable QSAR estimation with KOCWIN
- Concentration of test substance at end of desorption equilibration period:
- not applicable QSAR estimation with KOCWIN
- Transformation products:
- not measured
- Details on results (Batch equilibrium method):
- not applicable QSAR estimation with KOCWIN
- Statistics:
- not applicable QSAR estimation with KOCWIN
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
- Conclusions:
- The KOC of PBC estimated with the MCI methodology is 156.30 L/Kg. This value is three times the KOC estimate resulting from the log KOW approach.
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