Registration Dossier
Registration Dossier
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EC number: 204-707-7 | CAS number: 124-64-1
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:
- other: Accepted calculation method, and the substance falls within the applicability domain
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: QSAR
- Title:
- KOWWIN v1.67 (sept 2008)
- Author:
- US EPA
- Year:
- 2 008
- Bibliographic source:
- United States Environmental Protection Agency
Materials and methods
Test guideline
- Guideline:
- other: REACH Chapter R6
- Principles of method if other than guideline:
- KOWWIN model v1.67
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Tetrakis(hydroxymethyl)phosphonium chloride
- EC Number:
- 204-707-7
- EC Name:
- Tetrakis(hydroxymethyl)phosphonium chloride
- Cas Number:
- 124-64-1
- Molecular formula:
- C4H12O4P.Cl
- IUPAC Name:
- tetrakis(hydroxymethyl)phosphonium chloride
- Details on test material:
- input data: RNCAS 124-64-1
Constituent 1
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- -9.77
- Remarks on result:
- other: QSAR calculation
Any other information on results incl. tables
Validity of the model:
KOWWIN is a QSAR calculation tool recommended by the European Chemical Agency and recognized as fulfilling four of the five OECD principles for validating a QSAR.The fifth principle focuses on the applicability domain for which no consensus has been produced yet.
Applicability domain:
The fragmental method in KOWWIN v1.67 is based on the cumulative Log Kow of elementary fragments corrected by factors due to steric environment of these fragments.Therefore the applicability domain can be determined according to the fragments defined for the substance.
Statistics:
Coefficients for individual fragments and groups were derived by multiple regression of 2447 reliably measured log Pow. KOWWIN v1.67 recognises 150 different fragments and uses over 250 correction factors for steric interactions. It has been tested on an external validation dataset of 10,496 compounds that include a diverse selection of chemical structures that rigorously test the predictive accuracy of any model. The accuracy of the training set has been determined to be 0.982 (r²) among the 2447 substances with an average molecular weight of199.98 g.mol-1.
Interpretation:
The value produced with the QSAR is -9.77. The 4 identified fragments in the substance are within the maximum number of fragments autorised in the training set or in the validation set.
Besides, the molecular weight of THPC (190.56) is within the range of molecular weights of the training set compounds (from 18.02 to 719.92 g.mol-1).
It is therefore considered that the KOWWIN v1.67 program is accurate for LogKow prediction on THPC.
Applicant's summary and conclusion
- Conclusions:
- Based on the KOWWIN model v1.67 described above, the substance THPC was predicted to have a logKow = - 9.77.
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