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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 229-765-0 | CAS number: 6713-03-7
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- May 2017
- 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 (Estimation Programs Interface) Suite V4.11 developed by the U.S. Environmental Protection Agency (EPA) (November 2012)
2. MODEL
KOWWIN V1.68 (September 2010)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
- Input used in model prediction: SMILES: OC(C)CSCCO
- Other identifiers: CAS No.: 6713-03-7; EC No.: 229-765-0; Chemical names: 1-[(2-hydroxyethyl)thio]propan-2-ol; 1-[(2-hydroxyethyl)sulfanyl]propan-2-ol; Structural formula: C5H12O2S; InChl: 1S/C5H12O2S/c1-5(7)4-8-3-2-6/h5-7H,2-4H2,1H3
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Partition coefficient n-octanol/water (dependent variable: log Kow).
- Unambiguous algorithm: Explicit algorithm method described by Meylan et al. (1995)
- Defined domain of applicability: Yes (see attached documents)
- Appropriate measures of goodness-of-fit and robustness and predictivity: Yes (see attached documents)
- Mechanistic interpretation: Yes (see attached documents)
5. APPLICABILITY DOMAIN
- Descriptor domain: Organic chemicals
- Similarity with analogues in the training set: No structural analogue specified
6. ADEQUACY OF THE RESULT
- Regulatory purpose: This prediction is used to fulfill the partition coefficient (n-octanol/water) endpoint, for the purpose of registration under Annex VII (10 - 100 tonnes per year band) of the REACH Regulation.
- Approach for regulatory interpretation of the model result: The output of the KOWWIN model is the log Kow value, it is required to fulfill the partition coefficient n-octanol/water endpoint under REACH.
- Outcome: Report the interpretation of the model result in relation to the defined regulatory purpose.
- Conclusion: The final result is considered adequate for a regulatory conclusion, as it was predicted using a well-known and defined QSAR model (KOWWIN), which is recommended for estimating the endpoint in question. - Qualifier:
- no guideline required
- Principles of method if other than guideline:
- EPI (Estimation Programs Interface) Suite software was used with a KOWWIN V1.68 model.
- Type of method:
- other: KOWWIN
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- -0.2
- Remarks on result:
- other: QSAR prediction
- Conclusions:
- The n-octanol/water partition coefficient was determined to be log Kow = -0.20 based on a KOWWIN V1.68 prediction, which is a model available in EPI Suite.
- Executive summary:
KOWWIN V1.68, which is a quantitative structure-activity relationship (QSAR) model available in EPI Suite V4.11, was used to estimate the n-octanol/water partition coefficient (Kow). The substance falls within the applicability domain of the model. The log Kow for 1-[(2-hydroxyethyl)thio]propan-2-ol was estimated to be -0.20.
Reference
Description of key information
KOWWIN V1.68, which is a quantitative structure-activity relationship (QSAR) model available in EPI Suite V4.11, was used to estimate the n-octanol/water partition coefficient (Kow). The substance falls within the applicability domain of the substance. The log Kow for 1-[(2-hydroxyethyl)thio]propan-2-ol was estimated to be -0.20.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -0.2
Additional information
The final log Kow endpoint is regarded as a key value and is suitable for a regulatory conclusion, as it was predicted using a well-known and defined QSAR model (KOWWIN V1.68), which is recommended for estimating the endpoint in question. A reliability score of 1 or 2 has been assigned, i.e. 'results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification'.
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.
