Registration Dossier
Registration Dossier
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EC number: 201-808-8 | CAS number: 88-19-7
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- 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
EPI-SUITE EPA (USA)
2. MODEL (incl. version number)
KOWWIN v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : CC1=CC=CC=C1S(N)(=O)=O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The QMRF is available in "Attached justification".
5. APPLICABILITY DOMAIN
The QPRF is available in “Attached justification”.
6. ADEQUACY OF THE RESULT
The QPRF is available in “Attached justification”. - Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Calculation by EPI Suite, EPA (USA) v4.11 / KOWWIN v1.68:
Meylan, W. M and P. H Howard 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 32-92. - GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- - SMILES: CC1=CC=CC=C1S(N)(=O)=O
- Key result
- Type:
- log Pow
- Partition coefficient:
- 0.92
- Temp.:
- 25 °C
- Remarks on result:
- other: calculated value, pH not specified.
- Key result
- Type:
- log Pow
- Partition coefficient:
- 0.84
- Remarks on result:
- other: experimental value, no further data
- Details on results:
- Calculation. pH not specified.
- Conclusions:
- The calculated log Kow of the test item is 0.92.
- Executive summary:
EPI Suite calculation method for the partition coefficient was used ( KOWWIN v1.68). According to this method, the partition coefficient of the test item was calculated to be 0.92 at 25ºC. Additionally, the Experimental Database Structure Match reports an experimental value of 0.84.
Reference
KOWWIN predicted that the substance has a logKow = 0.92.
Additionally, the Experimental Database Structure Match reports an experimental value of 0.84.
Description of key information
Key study: The estimated octanol-water partition coefficient of the test item is 0.92 at 25ºC (EPI-Suite, KOWWIN v1.68). Additionally, theExperimental Database Structure Match reports an experimental value of 0.84.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 0.9
- at the temperature of:
- 25 °C
Additional information
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.
