Registration Dossier
Registration Dossier
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EC number: 229-560-6 | CAS number: 6609-64-9
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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:
- Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH data gaps.
Data source
Reference
- Reference Type:
- other: (Q)SAR
- Title:
- Unnamed
- Year:
- 2 017
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH data gaps.
- GLP compliance:
- no
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 2-chloro-1,3,2-dioxaphospholane 2-oxide
- EC Number:
- 229-560-6
- EC Name:
- 2-chloro-1,3,2-dioxaphospholane 2-oxide
- Cas Number:
- 6609-64-9
- Molecular formula:
- C2H4ClO3P
- IUPAC Name:
- 2-chloro-1,3,2λ⁵-dioxaphospholan-2-one
- Test material form:
- liquid
Constituent 1
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- -0.485
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- other: assume neutral pH
Any other information on results incl. tables
KOWWIN Program (v1.68) Results:
===============================
Log Kow(version 1.68 estimate): -0.48
SMILES : O1P(=O)(CL)OCC1
CHEM :
MOL FOR: C2 H4 CL1 O3 P1
MOL WT : 142.48
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 2 | -CH2- [aliphatic carbon] | 0.4911 | 0.9822
Frag | 1 | -CL [chlorine, aliphatic attach] | 0.3102 | 0.3102
Frag | 2 | -O-P [aliphatic attach] |-0.0162 | -0.0324
Frag | 1 | O=P |-2.4239 | -2.4239
Factor| 1 | Phosphorus-halogen correction | 0.4500**| 0.4500
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
NOTE | | An estimated coefficient (**) used |
-------+-----+--------------------------------------------+---------+--------
Log Kow = -0.4849
Applicant's summary and conclusion
- Conclusions:
- The log Kow for the substance is estimated to be -0.4849, according to EPI-Suite v.4.11 and KOWWIN v 1.68.
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