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Physical & Chemical properties

Partition coefficient

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Reference
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 adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE:
The EPI (Estimation Programs Interface) Suite™ is a Windows®-based suite of physical/chemical property and environmental fate estimation programs developed by EPA’s and Syracuse Research Corp. (SRC).
2. MODEL (incl. version number)
Version 4.11
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
OC(=O)C1=CC=C(C=C1C(O)=O)S(O)(=O)=O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Individual estimation programs and/or their underlying predictive methods and equations have been described in numerous journal articles in peer-reviewed technical journals. In addition, EPI Suite™ has undergone detailed review by a panel of EPA’s independent Science Advisory Board (SAB), and its September 2007 report can be downloaded at https://yosemite.epa.gov/sab/sabproduct.nsf/02ad90b136fc21ef85256eba00436459/CCF982BA9F9CFCFA8525735200739805/$File/sab-07-011.pdf

5. APPLICABILITY DOMAIN
The intended application domain is organic chemicals. There are specific uses of EPI Suite™ that are not entirely appropriate for supporting; at present EPI Suite does not provide adequate coverage of nanoparticles, inorganic compounds, organo-metallic and some polymeric chemicals (as well as other 35 classes of chemicals). Application of EPI Suite™ to chemicals outside the domain of the training set is likely to result in unreliable estimates.
6. ADEQUACY OF THE RESULT
The physico-chemical property derived from EPI Suite™ Version 4.11 is scientifically reliable as it falls into its applicability organic substance domain. The derived value will not be used for hazard classification purposes however, it will allow us to predict fate and transport properties.
Qualifier:
according to
Guideline:
other: The octanol: water partition can be calculated with US EPA's computer program EPIWIN v4.11/KOWWIN v1.68.
Principles of method if other than guideline:
The octanol: water partition was calculated using US EPA's computer program EPIWIN v4.11/KOWWIN v1.64.
GLP compliance:
no
Remarks:
not applicable
Type of method:
other: QSAR Estimated - EPIWIN v4.11/KOWWIN v1.64
Partition coefficient type:
octanol-water
Analytical method:
other: QSAR estimated
Key result
Type:
log Pow
Partition coefficient:
>= -2.09
Temp.:
25 °C
pH:
ca. 1.855
Conclusions:
The partition coefficient of the substance is -2.09 at 25.0 °C based on a QSAR driven by the EPI Suite v4.11/KOWWIN v 1.64
Executive summary:

The octanol water partition of Reaction Mass of 4-sulphophthalic acid and 3-sulphophthalic acid was estimated using the US-EPA's computer program EPIWIN software vr.11/KOWWIN v1.64 (ATL, 2017). The estimated octanol water partition (Log Kow) is -2.09.

Description of key information

The octanol water partition of Reaction Mass of 4-sulphophthalic acid and 3-sulphophthalic acid was estimated using the US-EPA's computer program EPIWIN software vr.11/KOWWIN v1.64 (ATL, 2017). The estimated octanol water partition (Log Kow) is -2.09. A minimum partition coefficient default value of -1 was used for CHESAR modelling purposes.

Key value for chemical safety assessment

Log Kow (Log Pow):
-2.09
at the temperature of:
25 °C

Additional information