DOI: 10.5281/zenodo.8398493
title: A battery of in silico models application for pesticides exerting reproductive health effects: assessment of performance and prioritization of mechanistic studies

description: Dataset of Table 1-7 Data of Table 1, “Pesticides and their classification” The Dataset (TIV-D-23-00280R1) contains the original table as PNG-format (TIV-D-23-00280R1_Tab1.PNG). Corresponding raw data is regarding classification in the hazard class reproductive toxicity available on line. All further related information are provided as one meta-data-file (IZSEZO-2L2269_TIV-D-23-00280R1_SK__Tab1_PPP_27_1_M.txt) in txt format. Data of Table 2, “PDB structures of nuclear receptors used in VTL and ED” The Dataset (TIV-D-23-00280R1) contains the original table as PNG-format (TIV-D-23-00280R1_Tab2 15 meta data files as pdf-format with information sources of PDB structures used in employed in silico models (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_27_2_M1.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_27_2_M2.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_27_2_M3.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_27_2_M4.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_27_2_M5.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_27_2_M6.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_27_2_M7.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_27_2_M8.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_27_2_M9.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_27_2_M10.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_27_2_M11.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_27_2_M12.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_27_2_M13.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_27_2_M14.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_27_2_M15.pdf). All further related information are provided as one meta-data-file (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_Tab2_27_2_M.txt) in txt format. Data of Table 3, “Results of in vivo studies (Shepelska et al., 2021; Shepelskaya and Kolyanchuk, 2021; Shepelskaya and Kolianchuk, 2018)” The Dataset (TIV-D-23-00280R1) contains the original table as PNG-format (TIV-D-23-00280R1_Table3.PNG). Three meta data file as pdf-format with data of in vivo studies (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_27_3_M1.pdf; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_27_3_M2.pdf; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_27_3_M3.pdf). All further related information are provided as one meta-data-file (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_Tab3_27_3_M.txt) in txt format. Data of Table 4, “Results of in silico modelling of pesticides interaction with nuclear receptors” The Dataset (TIV-D-23-00280R1) contains the original table as PNG-format (TIV-D-23-00280R1 _Tab4.PNG). Corresponding raw data with in silico modelling results provided as two files in CSV format (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_1.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_1-17.csv) and seventeen pdf files (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_1.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_2.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_3.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_4.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_5.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_6.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_7.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_8.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_9.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_10.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_11.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_12.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_13.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_14.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_15.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_16.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_17.pdf). Four meta data file as pdf-format with detailed in silico modelling descriptions (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_1_M1.pdf; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_1_M2.pdf; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_1_M3.pdf; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_M1.pdf). All further related information is provided as one meta-data-file (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_Tab4_24_1-2_M.txt) in txt format. Data of Tabe 5, “Combination of in silico results with in vitro results by considering as positive result only where both in silico models predict a hit (Combined 1)” The Dataset (TIV-D-23-00280R1) contains the original table as PNG-format (TIV-D-23-00280R1 _Tab5.PNG). Corresponding raw data with in silico modelling results provided as two files in CSV format (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_1.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_1-17.csv) and seventeen pdf files (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_1.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_2.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_3.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_4.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_5.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_6.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_7.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_8.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_9.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_10.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_11.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_12.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_13.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_14.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_15.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_16.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_17.pdf). Four meta data file as pdf-format with detailed in silico modelling descriptions (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_1_M1.pdf; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_1_M2.pdf; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_1_M3.pdf; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_M1.pdf). Corresponding raw data with ToxCast results provided as seventeen files in CSV format (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_1.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_2.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_3.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_4.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_5.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_6.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_7.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_8.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_9.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_10.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_11.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_12.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_13.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_14.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_15.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_16.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_17.csv)All further related information is provided as one meta-data-file (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_Tab5_24_25_1_M.txt) in txt format. Data of Table 6, “Combination of in silico results with in vitro results by considering as a positive any in silico hit independently of the employed model (Combined 2)” The Dataset (TIV-D-23-00280R1) contains the original table as PNG-format (TIV-D-23-00280R1 _Tab6.PNG). Corresponding raw data with in silico modelling results provided as two files in CSV format (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_1.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_1-17.csv) and seventeen pdf files (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_1.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_2.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_3.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_4.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_5.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_6.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_7.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_8.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_9.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_10.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_11.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_12.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_13.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_14.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_15.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_16.pdf ; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_17.pdf). Four meta data file as pdf-format with detailed in silico modelling descriptions (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_1_M1.pdf; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_1_M2.pdf; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_1_M3.pdf; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_24_2_M1.pdf). Corresponding raw data with ToxCast results provided as seventeen files in CSV format (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_1.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_2.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_3.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_4.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_5.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_6.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_7.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_8.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_9.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_10.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_11.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_12.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_13.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_14.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_15.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_16.csv; IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_25_1_17.csv)All further related information is provided as one meta-data-file (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_Tab6_24_25_1_M.txt) in txt format. Data of Table 7, “Metrics of performance of in silico models separately and combined.” The Dataset (TIV-D-23-00280R1) contains the original table as PNG-format (TIV-D-23-00280R1 _Tab7.PNG). Corresponding raw data with calculation of relevant performance metrics provided as one file in CSV format (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_26_1.csv). One meta data file as pdf-format with detailed description of the method used for calculation (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_26_1_M1.pdf). All further related information is provided as one meta-data-file (IZSEZO-2L2269_TIV-D-23-00280R1_SK_PPP_Tab7_26_1_M.txt) in txt format.