Registration Dossier
Registration Dossier
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EC number: 434-280-4 | CAS number: -
Adsorption / desorption
Administrative data
- Endpoint:
- adsorption / desorption, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Meets generally accepted scientific standards, well documented and acceptable for assessment.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 004
- Report date:
- 2004
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR - In place of experimental data, an estimate of adsorption coefficient was obtained by calculation using Quantitative Structure Activity Relationships (QSAR's), the details of which are provided in the technical guidance documents in support of Commission Directive 93/67 /EEC on risk assessment for new substances.
- GLP compliance:
- yes
- Type of method:
- other: QSAR calculation
- Media:
- other: QSAR
Test material
- Reference substance name:
- Octadec-9-en-1-yl ammonium mono and di-butylphosphate
- Molecular formula:
- C22H48NO4P - C26H56NO4P
- IUPAC Name:
- Octadec-9-en-1-yl ammonium mono and di-butylphosphate
- Reference substance name:
- Octadec-9-en-1-yl ammonium di-n-hexyl phosphorodithioate
- Molecular formula:
- C30H64NO2PS2
- IUPAC Name:
- Octadec-9-en-1-yl ammonium di-n-hexyl phosphorodithioate
- Test material form:
- liquid: viscous
- Details on test material:
- Material is a yellow viscous liquid
Constituent 1
Constituent 2
- Radiolabelling:
- no
Study design
- Test temperature:
- Not applicable - QSAR calculation
HPLC method
- Details on study design: HPLC method:
- The HPLC estimation method, Method C 1 9 of Commission Directive 200 1/59/EC (which constitutes Annex V of Council Directive 67/548/EEC), was not applicable for all four components present in the test material. This was since all components were in an ionic form over the environmentally relevant pH range applicable to the test.
Batch equilibrium or other method
- Computational methods:
- In place of experimental data, an estimate of adsorption coefficient was obtained by calculation using Quantitative Structure Activity Relationships (QSAR's), the details of which are provided in the technical guidance documents in support of Commission Directive 93/67 /EEC on risk assessment for new substances.
Results and discussion
Adsorption coefficientopen allclose all
- Type:
- log Koc
- Value:
- 1.45
- Temp.:
- 25 °C
- Remarks on result:
- other: Phosphoric acid mono-ester: Chemical class = nonhydrophobic
- Type:
- log Koc
- Value:
- 1.45
- Temp.:
- 25 °C
- Remarks on result:
- other: Phosphoric acid monoester component: Chemical class = ester
- Type:
- log Koc
- Value:
- 0.81
- Temp.:
- 25 °C
- Remarks on result:
- other: Phosphoric acid mono-ester component: Chemical class = organic acid
- Type:
- log Koc
- Value:
- 1.57
- Temp.:
- 25 °C
- Remarks on result:
- other: Phosphoric acid monoester component. Chemical class = phosphate
- Type:
- log Koc
- Value:
- 2.24
- Temp.:
- 25 °C
- Remarks on result:
- other: Phosphoric acid diester component. Chemical class = nonhydrophobic
- Type:
- log Koc
- Value:
- 2.2
- Temp.:
- 25 °C
- Remarks on result:
- other: Phosphoric acid diester component. Chemical class = ester
- Type:
- log Koc
- Value:
- 1.73
- Temp.:
- 25 °C
- Remarks on result:
- other: Phosphoric acid diester component. Chemical class = organic acid
- Type:
- log Koc
- Value:
- 2.32
- Temp.:
- 25 °C
- Remarks on result:
- other: Phosphoric acid diester component. Chemical class = phosphate
- Type:
- log Koc
- Value:
- > 3.15
- Temp.:
- 25 °C
- Remarks on result:
- other: Phosphorodithiotic acid ester component. Chemical class = nonhydrophobic
- Type:
- log Koc
- Value:
- > 3.06
- Temp.:
- 25 °C
- Remarks on result:
- other: Phosphorodithiotic acid ester component. Chemical class = ester
Any other information on results incl. tables
Other results
Component |
Chemical class |
Estimation of log10 Koc |
Phosphorodithiotic acid ester |
Organic acid |
>2.78 |
Alkylk amine |
Non-hydrophobic |
5.21 |
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
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