Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 212-534-3 | CAS number: 824-72-6
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Study period:
- 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
Data source
Reference
- Reference Type:
- other: calculation
- Title:
- EPISUITE v 4.10
- Author:
- US Environmental Protection Agency’s Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC)
- Year:
- 2 011
- Bibliographic source:
- freely available from US EPA website: http://www.epa.gov/opptintr/exposure/pubs/episuitedl.html
- Report date:
- 2010
Materials and methods
Test guideline
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- calculation method
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Phenylphosphonic dichloride
- EC Number:
- 212-534-3
- EC Name:
- Phenylphosphonic dichloride
- Cas Number:
- 824-72-6
- Molecular formula:
- C6H5Cl2OP
- IUPAC Name:
- phenylphosphonic dichloride
- Test material form:
- liquid
Constituent 1
Study design
- Analytical method:
- other: not applicable
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.089
- Temp.:
- 20 °C
- Remarks on result:
- other: pH value not applicable
Any other information on results incl. tables
The KOWWIN v.1.68 model is validated for a molecular weight range between 27 and 991 using > 10000 compounds. The validation set contains many chemicals that are similar in structure to chemicals in the training set, but also many chemicals that are different from and structurally more complex than chemicals in the training set.
The training set includes > 2400 compounds and none of these were included in the validation compoun The substances of interest, i.e. phenylphosphonic dichloride, falls into the applicability range of the MW domain of the model with an MW of 195. d set.
Results:
Log Kow(version 1.68 estimate): 1.09
SMILES : c1ccc(cc1)P(=O)(CL)CL
CHEM :
MOL FOR: C6 H5 CL2 O1 P1
MOL WT : 194.99
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 2 | -CL [chlorine, aliphatic attach] | 0.3102 | 0.6204
Frag | 6 | Aromatic Carbon | 0.2940 | 1.7640
Frag | 1 | O=P |-2.4239 | -2.4239
Factor| 2 | Phosphorus-halogen correction | 0.4500**| 0.9000
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
NOTE | | An estimated coefficient (**) used |
-------+-----+--------------------------------------------+---------+--------
Log Kow = 1.0895
Applicant's summary and conclusion
- Conclusions:
- The log Pow of phenylphosphonic dichloride was calculated as 1.0895.
- Executive summary:
The log Pow of phenylphosphonic dichloride was calculated as 1.0895.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
