Qualitative structure residue relationship analysis in the determination of the maximum residue limit of veterinary drugs

Aim of the present study was an attempt to find a correlation between physicochemical structure of veterinary drugs and the maximum residue limit (MRL) for muscle tissue of food producing animals. Direct correlation and analysis in quintile groups for 52 physicochemical parameters were performed. An internal validation using leave-one-out cross-validation was performed. In the quintile groups, there were 11 arithmetic expressions created for the limited group of individual parameters (13 from 52 analyzed), which showed a significant linear or quadratic correlation between the number of quintile group and the mean value of MRL within the quintile. The results obtained suggest that there is no direct correlation between individual physicochemical parameters and MRL value in muscle tissue; however, such correlation can be determined for arithmetic expressions created on the basis of several physicochemical parameters, using quintile group analysis.

► No direct correlation between single in silico parameters and MRL was observed.
► Raw data were divided into quintile groups and a search for the correlation.
► Quintile groups were constructed on the results of arithmetic expressions.
► Only two analyzed correlations were statistically significant (P < 0.05).
► Development of this type of analysis may lead to the creation of mixed models.