Dear USEtox team,
I'm studying USEtox.
I tried to demonstrate the equation (8) in the USEtox Documentation.
I arrive a this equation (I attach file)
I can't understand why we introduce the term Kow, app, pH7
I have another question in the equation 10 there is an error.
This is the same condition of equation 39 but in the equation 39 we have a second term at
denominator of the fraction.
Thanks a lot for your availability
| Attachment | Size |
|---|---|
 Demonstration_equation_8.docx | 14.93 KB |
USEtox documentation, equation 8: Apparent Kow is used here as a (measured or calculated) value of the octanol-water partition coefficient at pH=7. Some QSAR equations use this to calculate the extent of partitioning of the chemical from water, which depends on the degree of ionization at ambient-water pH.
USEtox documentation, equation 10: there was indeed a term missing here in the documentation; however, this equation is correctly implemented in the model. We have corrected the USEtox documentation accordingly.