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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.

Diss Factsheets

Administrative data

Endpoint:
adsorption / desorption, other
Remarks:
QSAR estimation
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
1. SOFTWARE
EPIWIN Suite, KOCWIN version 2.00 (2010) (©US EPA and in cooperation with Syracuse Research Corp., New York, USA)

2. MODEL (incl. version number)
KOCWIN version 2.00 (2010)

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 model KOCWIN estimates the KOC based on the molecular connectivity index (MCI) and based on the logKOW of the substance.

5. APPLICABILITY DOMAIN
The intended applicability domain are organic chemicals. The average molecular weight of the substances in the trainings set is 224 (min 32, max 665) and consists of 447 training substances. The validation set has an average molecular weight of 278 (min 73, max 504) and includes 158 substances. The molecular weight of the test substance is in the range of the training set and the validation set. Additionally, the fragment correction (aliphatic alcohol) which is applied for the test substance is commonly present in the data set.


6. ADEQUACY OF THE RESULT
The programme is commonly used to predict the adsorption coefficient and is recommended in the REACh practical guide "How to use and report (Q)SARs" (2016). The test substance falls in the applicability domain.

Data source

Referenceopen allclose all

Reference Type:
study report
Title:
Unnamed
Year:
2017
Report date:
2017
Title:
EPI Suite version 4.10
Year:
2010
Bibliographic source:
KOCWIN v.2.00 (Lyman, 1990; Meylan et al., 1992; Sabljic, 1984))

Materials and methods

Test guideline
Guideline:
other: (Q)SAR calculation method
Version / remarks:
KOCWIN v 2.00 (2010)
Principles of method if other than guideline:
Calculated result with KOCWIN v2.00 software by using EPI Suite v.4.10 software package (©US EPA).
GLP compliance:
no
Type of method:
other: QSAR method
Media:
soil

Test material

Constituent 1
Chemical structure
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:
SMILES : OCC(O)CCCCO
CAS: 106-69-4

Results and discussion

Adsorption coefficientopen allclose all
Key result
Sample No.:
#1
Type:
log Koc
Value:
0.21 dimensionless
Remarks on result:
other: (Q)SAR estimation
Remarks:
KOC estimation from MCI
Sample No.:
#2
Type:
Koc
Value:
1.621 L/kg
Remarks on result:
other: (QSAR estimation
Remarks:
KOC estimation from MCI
Key result
Sample No.:
#3
Type:
log Koc
Value:
-0.324 dimensionless
Remarks on result:
other: (Q)SAR estimation
Remarks:
KOC estimation from LogKow
Sample No.:
#4
Type:
Koc
Value:
0.475 L/kg
Remarks on result:
other: (Q)SAR estimation
Remarks:
KOC estimation from LogKow

Applicant's summary and conclusion

Validity criteria fulfilled:
not applicable
Conclusions:
The calculation of the adsorption coefficient of the test substance resulted in an logKOC based on the MCI method of 0.201 and an logKOC of -0.324 based on KOC estimation from logKow.