Registration Dossier
Registration Dossier
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EC number: 701-406-7 | CAS number: -
Adsorption / desorption
Administrative data
- Endpoint:
- adsorption / desorption, other
- 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 and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
EPISUITE
2. MODEL (incl. version number)
ECOSAR v1.11
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(C)(c3ccc(cc3)O)c2ccc(cc2)OC1C(O1)CCLC(CNCCN)N
Data source
Reference
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 016
- Report date:
- 2016
Materials and methods
Test guideline
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- - Software tool(s) used including version: KOCWIN
- Model(s) used: Kow method
Test material
- Reference substance name:
- 3,3'-[propane-2,2-diylbis(benzene-4,1-diyloxy)]bis(1-{[2-({2-[(2-aminoethyl)amino]ethyl}amino)ethyl]amino}propan-2-ol)
- Molecular formula:
- C33H60N8O4
- IUPAC Name:
- 3,3'-[propane-2,2-diylbis(benzene-4,1-diyloxy)]bis(1-{[2-({2-[(2-aminoethyl)amino]ethyl}amino)ethyl]amino}propan-2-ol)
- Reference substance name:
- 1,16-bis(4-{2-[4-(3-{[2-({2-[(2-aminoethyl)amino]ethyl}amino)ethyl]amino}-2-hydroxypropoxy)phenyl]propan-2-yl}phenoxy)-4,7,10,13-tetraazahexadecane-2,15-diol
- Molecular formula:
- C60H102N12O8
- IUPAC Name:
- 1,16-bis(4-{2-[4-(3-{[2-({2-[(2-aminoethyl)amino]ethyl}amino)ethyl]amino}-2-hydroxypropoxy)phenyl]propan-2-yl}phenoxy)-4,7,10,13-tetraazahexadecane-2,15-diol
- Reference substance name:
- 3-(4-{2-[4-(3-{[2-({2-[(2-aminoethyl)amino]ethyl}amino)ethyl]amino}-2-hydroxypropoxy)phenyl]propan-2-yl}phenoxy)propane-1,2-diol
- Molecular formula:
- C27H44N4O5
- IUPAC Name:
- 3-(4-{2-[4-(3-{[2-({2-[(2-aminoethyl)amino]ethyl}amino)ethyl]amino}-2-hydroxypropoxy)phenyl]propan-2-yl}phenoxy)propane-1,2-diol
- Reference substance name:
- Polymeric adducts of 2,2'-[(1-methylethylidene)bis(4,1-phenyleneoxymethylene)]bis-oxirane and N1,N2-bis(2-aminoethyl)-2-ethanediamine
- IUPAC Name:
- Polymeric adducts of 2,2'-[(1-methylethylidene)bis(4,1-phenyleneoxymethylene)]bis-oxirane and N1,N2-bis(2-aminoethyl)-2-ethanediamine
- Reference substance name:
- Unknown components
- IUPAC Name:
- Unknown components
Constituent 1
Constituent 2
Constituent 3
Constituent 4
Constituent 5
Results and discussion
Adsorption coefficient
- Key result
- Type:
- Koc
- Value:
- 0.566 L/kg
- Remarks on result:
- other: QSAR Prediction value
Applicant's summary and conclusion
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 14.87 L/kg (MCI method)
Log Koc: 1.172 (MCI method)
Koc : 0.5664 L/kg (Kow method)
Log Koc: -0.247 (Kow method)
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