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EC number: 866-600-7 | CAS number: 2173997-41-4
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- October 26, 2020
- 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:
- The Scentaurus berry molecule is very big And heavy. The vapour pressure was suspected to be very low, and even impractical to measure. As such, two independent QSAR models were employed to estimate the VP at 20 °C and 25 °C.
These models are MPBPWIN (v1.43) in the EPISuite (v4.11) QSAR model, and, also SpARC. - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The Scentaurus berry molecule is large and the vapour pressure was suspected to be very low, and even impractical to measure. As such, two independent QSAR models were employed to estimate the VP at 20 °C and 25 °C.
These models are MPBPWIN (v1.43) in the EPISuite (v4.11) QSAR model, and, also SpARC. - GLP compliance:
- no
- Remarks:
- QSAR
- Type of method:
- other: 2 QSAR models
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- other: ARChem SPARC calculator
- Temp.:
- 20 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- other: ARChem SPARC calculator
- Key result
- Temp.:
- 20 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- other: MPBPWIN v1.43 module of the US Environmental Protection Agency EPI Suite (v4.11)
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- other: MPBPWIN v1.43 module of the US Environmental Protection Agency EPI Suite (v4.11)
- Conclusions:
- Experimental methods for the determination of the vapour pressure outlined in the OECD guideline 104 cover vapour pressures in the range of 10^-10 Pa to 10^5 Pa, and can therefore not be employed for Scentaurus Berry (GR-87-0307) to a sufficient level of accuracy. As recommended by the Guidance on Information Requirements and Chemical Safety Assessment, Chapter R. 7a: Endpoint specific guidance, Version 6.0, July 2017 for this case, the following limit values based on the highest of the two QSAR calculations were retained:
Vapour pressure (20°C) <= 2.52 x10^-10 Pa
Vapour pressure (25°C) <= 7.07 x10^-10 Pa
Vapour pressure (50°C) <= 7.36 x10^-8 Pa - Executive summary:
Experimental methods for the determination of the vapour pressure outlined in the OECD guideline 104 cover vapour pressures in the range of 10^-10 Pa to 10^5 Pa, and can therefore not be employed for Scentaurus Berry (GR-87-0307) to a sufficient level of accuracy. As recommended by the Guidance on Information Requirements and Chemical Safety Assessment, Chapter R. 7a: Endpoint specific guidance, Version 6.0, July 2017 for this case, the following limit values based on the highest of the two QSAR calculations were retained:
Vapour pressure (20°C) <= 2.52 x10^-10 Pa
Vapour pressure (25°C) <= 7.07 x10^-10 Pa
Vapour pressure (50°C) <= 7.36 x10^-8 Pa
Reference
Under the MPBPWIN v1 .43 module of the US Environmental Protection Agency EPI Suite (v4.1), the vapour pressure results were as follows:
Vapour pressure (20°C) = 2.52 x10^-10 Pa
Vapour pressure (25°C) = 7.07 x10^-10 Pa
Vapour pressure (50°C) = 7.36 x10^-8 Pa
The ARChem SPARC calculator uses a series of mathematical and computational models described in detailed in S.H. Hilal et al. 2003, and was used to calculate the vapor pressure of Scentaurus Berry at the same three temperatures, the results are as follows:
Vapour pressure (20°C) = 1.50 x10^-10 Pa
Vapour pressure (25°C) = 5.30 x10^-10 Pa
Vapour pressure (50°C) = 2.08 x10^-8 Pa
Experimental methods for the determination of the vapour pressure outlined in the OECD guideline 104 cover vapour pressures in the range of 10^-10 Pa to 10^5 Pa, and can therefore not be employed for Scentaurus Berry (GR-87-0307) to a sufficient level of accuracy. As recommended by the Guidance on Information Requirements and Chemical Safety Assessment, Chapter R. 7a: Endpoint specific guidance, Version 6.0, July 2017 for this case, the following limit values based on the highest of the two QSAR calculations were retained:
Vapour pressure (20°C) <= 2.52 x10^-10 Pa
Vapour pressure (25°C) <= 7.07 x10^-10 Pa
Vapour pressure (50°C) <= 7.36 x10^-8 Pa
Description of key information
Experimental methods for the determination of the vapour pressure outlined in the OECD guideline 104 cover vapour pressures in the range of 10^-10 Pa to 10^5 Pa, and can therefore not be employed for Scentaurus Berry (GR-87-0307) to a sufficient level of accuracy. As recommended by the Guidance on Information Requirements and Chemical Safety Assessment, Chapter R. 7a: Endpoint specific guidance, Version 6.0, July 2017 for this case, the following limit values based on the highest of the two QSAR calculations were retained (MPBPWIN v1.43 module of EPISuite (v4.11)), for which the predictions were in good agreement with the ARChem SPARC model:
Vapour pressure (20°C) <= 2.52 x10^-10 Pa
Vapour pressure (25°C) <= 7.07 x10^-10 Pa
Key value for chemical safety assessment
- Vapour pressure:
- 0 Pa
- at the temperature of:
- 20 °C
Additional information
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