Predicting the binding affinity of chemicals to estrogen receptor using Hansen solubility parameters

Receptor-binding tests for the receptors of various substances are widely employed to identify drug candidates and predict the biological effects of chemical substances. Here, the results of chemicals binding to estrogen receptor (ER) reported in a validation study of the Organization for Economic Cooperation and Development TG 455 and the Hansen solubility parameter (HSP) values of the test substances were compared and examined using the Hansen sphere method, thus predicting potential HSPs that correspond to the ER-binding domain of agonists. Based on the results of the validation study and the HSP values of the test chemicals, a Hansen solubility sphere was created, and the ER potential parameter corresponding to the ER was obtained. The binding potential of the test substances to ER was predicted by comparing this potential parameter with the HSP of each test substance. These results indicate that ER binding properties can be predicted with high accuracy using the concept of HSP. [Display omitted] •This study investigated the interaction between estrogen receptor and 41 chemicals using Hansen solubility parameters (HSPs).•Estrogen receptor HSPs were determined based on the results of the ER-STTA assay.•We found that accuracy, false-positives, and false negatives were 90.2% (37/41), 11.1% (2/18), and 9.5% (2/21), respectively.•It was suggested that HSP theory could be used to screen for potentially hazardous substances.