Applicability of in silico tools for the prediction of dermal absorption for pesticides

摘要: Based on the “Human in vitro dermal absorption datasets” published as supporting information to revised EFSA Guidance Dermal Absorption, silico models for prediction of across skin have been evaluated. For this evaluation, a systematic literature search and review was performed, identifying 288 publications describing mathematical absorption. Eleven potentially relevant regulatory assessment pesticides which cover range approaches were selected depth evaluation. This included three mixture taking into account physicochemical properties co‐formulants such polar surface area, hydrogen bonding or octanol‐water partition coefficients. Additional data pesticidal active substances composition some formulations covered dataset gathered, these required input parameters models. The implemented with settings reflecting much possible realistic exposure scenarios experimental conditions under measured obtained. As majority predicted either maximum flux permeation coefficient, further combination model achieving translation percentage required. done without consideration lag time. Only one directly absorption, spreadsheet‐based single substance several parameters, conditions, various type vehicle. Statistical analysis predictions revealed overall low concordance values, thereby limiting acceptance. performed results two above mentioned complex showed moderate correlation between data. Options improve performance discussed Bayesian random effects modelling explored adjust combination. When observed uncertainties predictions, may provide Tier 2 tool estimate value absence adequate when values are 10 70%. However, work is needed better understand effect predicitivity.