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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2018-05-29 to 2018-05-30
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:
WATERNT v1.01
Year:
2010
Bibliographic source:
Meylan, W.M. 1995. Preliminary Report: Water Solubility Estimation by Base Compound Modification.

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:
other: calculation method (fragments) WATERNT v1.01 as implemented through EPI Suite v4.11

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

Water solubility
Key result
Water solubility:
>= 0.018 - <= 0.436 mg/L
Temp.:
25 °C
pH:
7
Remarks on result:
other: pH assume to be 7 for the WATERNT

Applicant's summary and conclusion

Conclusions:
MTDID 28640 components have estimated water solubility values ranging from 0.0184 to 0.436 mg/L at 25 °C using WATERNT v1.01 as implemented through EPISuite v4.11.
Executive summary:

MTDID 28640 is a UVCB substance that has multiple identified components.  The water solubility of identified components were estimated to be 0.0184 to 0.436 mg/L at 25 °C using the WATERNT v1.01QSAR as implemented through EPI Suite v4.11. The software is an accepted, valid model for estimation of water solubility. The structures of MTDID 28640 components are within the parametric domain of the model (molecular weight, maximum number of structural fragments per structure, predicted water solubility). The use of this QSAR to predict water solubility for MTDID 28640 components  was deemed to be applicable and reliable based on representation of analogous substances within the training set and performance statistics (a correlation coefficient (r^2) of 0.842, a standard deviation of 0.301, and an absolute mean error of 0.249) derived from a comparison of experimental and estimated log WS (mole/L) for 11 representative analogous substances.

This study is classified as an acceptable QSAR and satisfies the requirements for water solubility study. It is pertinent to the fate and effect of MTDID 28640 and may be used for risk analysis, classification and labelling, and PBT analysis.