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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
30-May-2018
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:
QMRF and QPRF attached

Data source

Reference
Title:
KOWWIN v1.68
Year:
2010
Bibliographic source:
Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92.

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: Guidance on information requirements and chemical safety assessment: Chapter R.6: QSARs and grouping of chemicals
Deviations:
no
GLP compliance:
no
Remarks:
QSAR model
Type of method:
calculation method (fragments)
Remarks:
KOWWIN v1.68 as implemented through EPI Suite v4.11
Partition coefficient type:
octanol-water

Test material

Constituent 1
Reference substance name:
Rosin, reaction products with acrylic acid
EC Number:
280-192-2
EC Name:
Rosin, reaction products with acrylic acid
Cas Number:
83137-13-7
Molecular formula:
N.A. - UVCB substance
IUPAC Name:
Rosin, reaction products with acrylic acid

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
>= 5.9 - <= 7.77
Temp.:
25 °C
pH:
7
Remarks on result:
other: pH assume to be 7 for KOWWIN

Applicant's summary and conclusion

Conclusions:
MTDID 28640 components have estimated log Kow values ranging from 5.90 to 7.77, determined using KOWWIN v1.68 as implemented through EPISuite v4.11.
Executive summary:

MTDID 28640 is a UVCB substance that has multiple identified components.  The log Kow of identified components were estimated to be 5.90 to 7.77 using the KOWWIN v1.68 QSAR as implemented through EPI Suite v4.11. The use of this QSAR to predict log Kow for MTDID 28640 components was deemed to be applicable and reliable because it is based on off-the-shelf, generally accepted simulation software, the use of which has been published in peer-reviewed literature. In addition, the software's training set contains a variety of homocyclic compounds with similar functionality as the test substance which is therefore within the applicability domain of this QSAR model. A comparison of the predicted and experimental log Kow partition coefficients for six representative structural analogs, to the components of MTDID 28640, show good agreement, with uncertainties ranging from -0.25 to +0.57 log units with an average of 0.082 log units.

This study is considered an acceptable QSAR and satisfies the requirements for log Kow study. It is pertinent to the fate and effects of MTDID 28640 and may be used for risk analysis, classification and labelling, and PBT analysis.