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EC number: 947-921-2 | CAS number: -
QSAR prediction full results
ID - In domain, OD - Out domain
The vapour pressure (VP) value for the test substance, 'Steardimonium hydroxypropyl hydrolysed wool', were estimated using the Modified Grain method of the MPBPWIN v1.43 program , EPI Suite v4.11. Since the test substance is a UVCB constituting about 15-20% quaternised amino acids and 65-75% water, <10% mineral salts and <2% free amino acids, the vapoure values were estimated only for the major quaternised amino acids constituents followed by the determination of an overall weighted-average value using the mole fractions of the individual major quaternised amino acids constituents. SMILES codes were used as the input parameter for the vapour pressure estimation for the individual constituents. The estimated vapoure pressure for the individual constituents ranged from 7.44E-31 to 1.68E-22 Pa, leading to a weighted average vapour pressure value of the test substance at 4.84E-23 Pa (US EPA, 2018) and indicating low volatility (ECHA R.7c, 2017). The estimates for the major constituents are considered to be reliable with restrictions, as they do not completely fall within the applicability domain.
Deionised Water (reference)
< 100 Pa
A study was conducted to determine the vapour pressure of the read across substance, 'Cocodimonium hydroxypropyl hydrolysed wool' (active: 62.8%), using isoteniscope method, according to the EU Method A4, in compliance with GLP. Under the study conditions, the vapour pressure of the read across substance was determined to be <100 Pa at 20°C (Chilworth, 2018). Based on the results of the read across study, the test substance, 'Steardimonium hydroxypropyl hydrolysed wool', is expected to have low vapour pressure.
Vapour pressure of the test substance was determined using QSAR model of EPISuite v.11 (Chilworth, 2018 ; USEPA, 2018).
- Weighed avergae QSAR based VP: 4.84E-23 Pa at 25°C; the estimates for the major constituents are considered to be reliable with restrictions, as they do not completely fall within the applicability domain.
- Experimental VP of similar substance, 'Cocodimonium hydroxypropyl hydrolysed wool': <100 Pa at 20°C (isoteniscope method); the measured VP value is considered to be not reliable, as the test method used for determination is not suitable for UVCB substances; Repeat experimental VP using static method: 15.6 Pa at 20°C; the measured VP value is suspected to be influenced by trapped gases and/or impurities. Also the results are not in line with the expected VP based on composition;
Overall, based on the above information, the test substance can be considered to have low volatility. However, in absence of a reliable experimental study with the read across substance, the QSAR value of the test substance can be considered further for hazard/risk assessment, as a conservative approach.
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