Hexane-1,2,6-triol

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:

results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification

Justification for type of information:

1. SOFTWARE
EPIWIN Suite, KOWWIN (LOGKOW(c)) Program, Version 1.68, Syracuse Research Corporation, Merrill Lane, Syracuse, New York, 13210, U.S.A.

2. MODEL (incl. version number)
KOWWIN v 1.68

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS 106-69-4
SMILES: OCC(O)CCCCO

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The QSAR method estimates the log n-octanol/water partition coefficient (logKow) of organic chemicals using an atom/fragment contribution method developed at SRC (Syracuse Research Corporation).

5. APPLICABILITY DOMAIN
The intended applicability domain is organic chemicals. Inorganic and organometallic chemicals are outside of the domain. The average molecular weight of the substances in the trainings set is 199.98 (min 18, max 719) and consists of 2447 substances. The validation set has more than 10000 substances and has an average molecular weight of 258.98 (min 27, max 991). The molecular weight of the test substance is in the range of the training set and the validation set. Additionally, the fragments (aliphatic carbon and hydroxy, aliphatic attach) of the test substance are commonly present in the data set and the maximum number of each fragment found in the test substance molecule does not exceed the maximum numbers of the substances in the training set. This also applies to the correction factor.

6. ADEQUACY OF THE RESULT
The programme is commonly used to predict the n-octanol/water partition coefficeint and is recommended in the REACh guidance document chapter R.6 and in the practical guide "How to use and report (Q)SARs" (2016). The fragments of the test substance are well represented in the data set of the model and the test substance is in the applicability domain.

Data source

Reference

Reference 1

Reference Type:

study report

Title:

Unnamed

Year:

2017

Report date:

2017

Reference 2

Title:

EPI Suite v 4.10

Year:

2017

Bibliographic source:

KOWWIN - Meylan and Howard (1995) J. Pharm. Sci.

Materials and methods

Test guideline

Test guideline 1

Guideline:

other: REACh guidance document on QSAR R.6

Test guideline 2

Qualifier:

according to guideline

Guideline:

other:

Version / remarks:

QSAR method used

Deviations:

no

Remarks:

see priciples of method

Principles of method if other than guideline:

Method (calculated): EPIWIN Suite, KOWWIN (LOGKOW(c)) Program, Version 1.68, Syracuse Research Corporation, Merrill Lane, Syracuse, New York, 13210, U.S.A.
Meylan and Howard (1995). Atom/fragment contribution method for estimating octanol-water partition coefficients. J Pharm. Sci. 84. pp. 83-92.

GLP compliance:

no

Type of method:

calculation method (fragments)

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

Hexane-1,2,6-triol

EC Number:

203-424-6

EC Name:

Hexane-1,2,6-triol

Cas Number:

106-69-4

Molecular formula:

C6H14O3

IUPAC Name:

hexane-1,2,6-triol

Test material form:

liquid

Details on test material:

QSAR method by using calculation

Specific details on test material used for the study:

CAS:106-69-4
SMILES: OCC(O)CCCCO

Study design

Analytical method:

other: QSAR method

Results and discussion

Partition coefficient

Key result

Type:

log Pow

Partition coefficient:

ca. -0.77

Temp.:

25 °C

Remarks on result:

other: QSAR method by calculation

Applicant's summary and conclusion

Conclusions:

The log pow was estimated to -0.77 (by QSAR method).