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Physical & Chemical properties

Water solubility

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Reference
Endpoint:
water solubility
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:
[Na]OS(=O)(=O)c1cc(ccc1C(C)CCCCCCCCCC)C(C)CCCCCCCCCC
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 water solubility can be calculated with US EPA's computer program EPIWIN v4.11/WSKOW v1.42). This tool estimates the water solubility from Log Kow at 25°C.
GLP compliance:
no
Remarks:
Not applicable
Type of method:
other: QSAR Prediction - EPIWIN v4.11/WSKOW v1.42
Key result
Water solubility:
ca. 0 mg/L
Conc. based on:
other: QSAR
Temp.:
25 °C
pH:
ca. 7.6
Conclusions:
Interpretation of results (migrated information): insoluble (average 0.1.706E-05 mg/L) Estimated from Log Kow (QSAR-WSKOW v1.42)
The study report describes a scientifically accepted calculation method to estimate the vapor pressure using the US-EPA software EPIWIN v4.11/WSKOW v1.42. No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable.
Executive summary:

The water solubility of benzene sulfonic acid, di-C10-14-alkyl derivs., sodium salts was estimated using the US EPA's computer program EPIWIN software v4.11/WSKOW v1.42 (ATL, 2017). This tool estimates the water solubility at 25°C using Log Kow. The estimated water solubility at 25°C at 1.706E-005 mg/L

Description of key information

The water solubility of benzenesulfonic acid, di-C10-14-alkyl derivs., sodium salts was estimated using the US EPA's computer program EPIWIN software v4.11/WSKOW v1.42 (ATL, 2017). This tool estimates the water solubility at 25°C using Log Kow. The estimated water solubility at 25°C at 1.706E-005 mg/L

Key value for chemical safety assessment

Water solubility:
0 mg/L
at the temperature of:
25 °C

Additional information