Dear Usetox Team,
For the chemicals that do not have data in the Usetox substance data spreadsheets, I use the data from EPI Suite. However, I am confused about an issue. For some chemicals, (i.e., tonalide with CAS number 21145-77-7) multiple numerical values are provided in some physicochemical parameters. This issue applies to properties such as Kow, melting point, vapor pressure, solubility, and the Henry coefficient as far as I encounter. While there is not a drastic difference in some cases, sometimes there is for given values.
Typically, if two values are provided, one is from an experimental database, while the other is estimated or calculated by models. My question is: Which values should be prioritized if both experimental and estimated values are available? Or is it acceptable to choose either value, considering all the uncertainties in the LCIA calculations?
Best,
Hüseyin
When experimental and estimated data are provided for basic subdstances properties (e.g. Kow), then experimental data are preferred over estimated data (see also p. 58 ff. of the USEtox documentation).