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Partition coefficient

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Reference
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.

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'.