Registration Dossier
Registration Dossier
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EC number: - | CAS number: 2156592-70-8
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- not applicable
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- US EPA. [2011]. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11 or insert version used]. United States Environmental Protection Agency, Washington, DC, USA. From
WSKOWWIN v1.41a and WATERNT v1.01
Calculations done with structures having different branching (number of terminal CH3), possible constituents of the substance.
See report. - Qualifier:
- according to guideline
- Guideline:
- other: QSAR estimation
- Principles of method if other than guideline:
- WSKOWWIN v1.41a and WATERNT v1.01
- GLP compliance:
- not specified
- Water solubility:
- 0.003 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: The pH at time of measurement is not known
- Conclusions:
- The main constituents C12 branche alkylbene have an estimated water solubility of 0.8 - 2.6 µg/L at 25 °C using WATERNT v1.01 as implemented through EPI Suite v4.11, and is considered as an insoluble substance (< 0.1 mg/L)
- Executive summary:
A QSAR prediction has been done for many branched constituents of BAB and have been compared with experimental and estimated values of one alkylbenzene component. Based on the results, the estimated water solubility of BAB may be 7- to 8-fold overestimated and may be corrected to 0.1-36 (all BAB components) and 0.8-2.6 (C12 fraction) µg/L.
Reference
Description of key information
One solubility study was attempted, but it was concluded that the solubility was too low to be measured. The value has been obtained by QSAR using US EPA’s EPIsuite v4.10 QSAR estimates, corrected by QSAR/experimental bias based on LAB data.
Key value for chemical safety assessment
- Water solubility:
- 0.003 mg/L
- at the temperature of:
- 20 °C
Additional information
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
