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EC number: 907-672-2
CAS number: -
The accuracy of the method was tested on a database containing 3037
different compounds. Some of which had similar structures as DBPP. A
plot of preferred experimental values against measured data gave an R2
of 0.914 and a std dev of 1.057 (avg std 0.644).
There is no well defined applicability domain, however when the vapour
pressure drops below 0.13 mPa the estimation error decreases. As the
estimate for DBPP equals 0.00186 Pa this is not the case. Also the
molecular weight of DBPP lies well within the MW range of the substances
present in the database.
The vapour pressure was estimated using QSARs described in EPISuite vs
4.10. In this approach three different QSARs are used to estimate the
vapour pressure and the final selected vapour pressure is the one
calculated according to the modified Grain method.
The QSAR is well described and established. It is based on a large
dataset containing over 3000 different compounds and has excellent
values for R2 and std dev for experimental results plotted against
The estimated value for the vapour pressure of DBPP equals 0.00186 Pa.
The vapour pressure DBPP (mono-constituent) was estimated using QSARs described in EPISuite vs 4.10. With this approach, three different QSARs are used to estimate the vapour pressure. The final selected vapour pressure is the one calculated according to the modified grain method. The QSAR is well described and established as it is based on a large dataset containing over 3000 different compounds and has excellent values for R2 and std dev for experimental results plotted against estimated results. The estimated value for the vapour pressure of DBPP equals 0.00186 Pa. Additionally, this QSAR was also run for the two other constituents of DBPP resulting in the following order of decreasing vapour pressure: TBP > DBPP > BDPP.
The reaction mass of DiButyl Phenyl Phosphate (DBPP) also contains ca.
10% Tri Butyl Phosphate (TBP) and ca 20% Butyl DiPhenyl Phosphate (BDPP)
and 70% DiButyl Phenyl Phosphate (DBPP).
For all three compounds a QSAR was run to estimate the vapour pressure.
The QSAR is well defined, based on elaborate training and validation
datasets and all three compounds fall well within the applicability
domain of the QSAR:
Compound: Vapour pressure (Pa)
As DBPP is the main component the VP of DBPP was selected for further
risk assessment purposes.
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