2a:null 2b:["$","title",null,{"children":"SSbD Case study: | Tomaz Mohoric | Observable"}] 30:[] 2e:{"id":"64aee8fce1a6004b","slug":"ssbd-case-study","title":"SSbD Case study:","thumbnail":"a48946d877d2a6bbeb896d4d43d51f4a221918fb141deb1f430a118378df45ba","access_level":"public","create_time":"$D2022-12-03T11:27:42.221Z","update_time":"$D2022-12-13T21:47:30.601Z","view_time":null,"first_public_time":"$D2022-12-03T11:27:42.221Z","fork":false,"stars":1,"starred":false,"owner":{"type":"team","id":"e418e540719406f7","login":"tomazm","name":"Tomaz Mohoric","avatar_url":null,"tier":"starter_2024"},"version":620,"publish_version":null,"role":null,"authored":false,"authors":[{"type":"individual","id":"acb80c7d769b3359","login":"tomazm","name":"Tomaz Mohoric","avatar_url":null,"tier":null}],"members":[{"type":"individual","id":"acb80c7d769b3359","login":"tomazm","name":"Tomaz Mohoric","avatar_url":null,"tier":null,"role":"editor"}],"comments":[],"custom_thumbnail":false,"trashed":false,"subscribed":null,"forks":0,"collection":null,"type":"notebook","body":{"title":"SSbD Case study:","cells":[{"id":0,"value":"# SSbD Case study:\n\n## NON-PHTHALATE PLASTICISERS IN FOOD CONTACT MATERIAL ","pinned":false,"hidden":false,"mode":"md","author":"$undefined","summary":"$undefined"},{"id":89,"value":"Six plasticisers were examined in detail as a potential replacement for DEHP. This notebook presents a part of this case study that is focused on risk characterization for workers (and environment) during manufacturing.\n\n[Published dataset](https://edelweissdata.com/dataset/afcb909d-baa4-4898-af71-cf62ffe00e57:2?q=%7B%7D)","pinned":false,"hidden":false,"mode":"md","author":"$undefined","summary":"$undefined"},{"id":71,"value":"### Risk Characterization Ratios (RCR) for various uses","pinned":false,"hidden":false,"mode":"md","author":"$undefined","summary":"$undefined"},{"id":36,"value":" viewof selected_use = select({title: 'Select a use:', options: USES, value: \"Production of plastisol\"})","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":504,"value":"Exposure conditions for the **${ selected_use }** use:","pinned":false,"hidden":false,"mode":"md","author":"$undefined","summary":"$undefined"},{"id":358,"value":"render_data_table(use_metadata.Conditions)","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":512,"value":"Use **${ selected_use }** is composed of the following contributing activities (CAs):","pinned":false,"hidden":false,"mode":"md","author":"$undefined","summary":"$undefined"},{"id":514,"value":"render_data_table(use_metadata[\"Contributing activities\"])","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":523,"value":"PROC activities are related to the worker exposure scenarios while ERC activities are related to the environmental exposure scenarios. Select which type of activity would you like to explore in more detail:","pinned":false,"hidden":false,"mode":"md","author":"$undefined","summary":"$undefined"},{"id":416,"value":"viewof selected_ca_type = Select([\"ERC\", \"PROC\"], {label: \"Select type of activity\"})","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":525,"value":"CAs of type **${selected_ca_type}** have the following routes of exposure (check which routes would you like to explore in more detail):","pinned":false,"hidden":false,"mode":"md","author":"$undefined","summary":"$undefined"},{"id":451,"value":"viewof selected_routes = Table(all_routes, {multiple: true, value: all_routes})","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":538,"value":"RCR values for **${selected_ca_type}**s from use **${selected_use}** and selected routes of exposure:","pinned":false,"hidden":false,"mode":"md","author":"$undefined","summary":"$undefined"},{"id":62,"value":"vl.markRect().data(rcr_dataset_filter_ca)\n.encode(\n vl.column().fieldN(\"Route\"),\n vl.y().fieldN(\"Contributing activity\"),\n vl.x().fieldN(\"Compound\"),\n vl.color().scale({type: 'log', domain: [0.01, 0.1, 1, 10, 100], range: [\"green\", \"green\", \"#ffffff\", \"red\", \"red\"]}).fieldQ(\"RCR\"),\n vl.tooltip([\"Contributing activity\", \"Route\", \"Compound\", \"RCR\"])\n).width(300).render()","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":543,"value":"You can also compare the compounds by the selected phys-chem parameter or their hazard for workers.","pinned":false,"hidden":false,"mode":"md","author":"$undefined","summary":"$undefined"},{"id":308,"value":" viewof selected_parameter = select({title: 'Select a phys-chem parameter:', options: PARAMETERS, value: PARAMETERS[2]})","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":313,"value":"vl.markBar().data(compounds_dataset)\n.encode(\n vl.y().scale({type: 'linear'}).fieldQ(\"Value\"),\n vl.x().fieldN(\"Compound\"),\n vl.color().fieldN(\"Compound\"),\n).width(200).height(300).render()","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":567,"value":" viewof selected_route = select({title: 'Select a route of exposure for workers:', options: ROUTES, value: ROUTES[1]})","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":561,"value":"vl.markBar().data(hw_dataset.filter(item => (item.Route == selected_route)))\n.encode(\n vl.row().fieldN(\"Exposure\"),\n vl.y().scale({type: 'linear'}).fieldQ(\"Hazard\"),\n vl.x().fieldN(\"Compound\"),\n vl.color().fieldN(\"Compound\"),\n).width(200).height(300).render()","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":83,"value":"You can also select a single compound and explore its properties in a greater detail below.","pinned":false,"hidden":false,"mode":"md","author":"$undefined","summary":"$undefined"},{"id":96,"value":" viewof selected_compound = select({title: 'Select a compound:', options: PLASTICIZERS, value: \"DEHP\"})","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":551,"value":"Basic compound identifiers for **${selected_compound}** and source of the data for this case study (ECHA registration dossier).","pinned":false,"hidden":false,"mode":"md","author":"$undefined","summary":"$undefined"},{"id":264,"value":"render_data_table(compound_metadata_reformatted)","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":206,"value":"compound_figure = html`${svg}`","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":126,"value":"Phys-chem properties relevant for TRA Workers and/or EUSES for the **${selected_compound}** compound:","pinned":false,"hidden":false,"mode":"md","author":"$undefined","summary":"$undefined"},{"id":189,"value":"render_data_table(compound_metadata[\"Phys-chem\"])","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":187,"value":"Hazard for workers for the **${selected_compound}** compound:","pinned":false,"hidden":false,"mode":"md","author":"$undefined","summary":"$undefined"},{"id":294,"value":"\n \n \n \n \n \n \n \n \n ${compound_metadata[\"Hazard for workers\"].map(car => htl.html`\n \n \n \n `)}\n \n

Route	Exposure	Hazard
${car[\"Route\"]}	${car[\"Exposure\"]}	${car[\"Hazard\"]}

","pinned":false,"hidden":false,"mode":"html","author":"$undefined","summary":"$undefined"},{"id":16,"value":"

Supplementary code

","pinned":false,"hidden":false,"mode":"html","author":"$undefined","summary":"$undefined"},{"id":210,"value":"function_get_svg_from_smiles = function get_svg_from_smiles(smiles) {\n const safeSmiles = encodeURIComponent(smiles);\n const svg_url = \"https://chemidconvert.cloud.douglasconnect.com/v1/asSvg?width=200&height=200&smiles=\" + safeSmiles;\n return fetch(svg_url).then(response => response.text());\n}","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":208,"value":"svg = function_get_svg_from_smiles(smiles)","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":484,"value":"compound_metadata_reformatted = compound_metadata.General.map(item => {\n var parameter = item.Parameter\n var value = item.Value\n if (parameter == \"Data source\") {\n value = \"Open in new tab\"\n }\n return {\"Parameter\": parameter, \"Value\": value}\n})","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":198,"value":"smiles = compound_metadata.General.filter(item => (item.Parameter=='SMILES'))[0].Value","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":32,"value":"get_unique_elements = function(array, parameter) {\n return Array.from(new Set(array.map(item => item[parameter])))\n}","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":30,"value":"compound_query = {\n return {\n method: 'POST',\n body: JSON.stringify({\n condition: {\n and: [\n {exactSearch: [{ column: [\"Parameter\"] }, selected_parameter]},\n ]\n }\n })\n }\n}","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":152,"value":"rcr_query = {\n return {\n method: 'POST',\n body: JSON.stringify({\n condition: {\n and: [\n {exactSearch: [{ column: [\"Use\"] }, selected_use]},\n {containedIn: [{ column: [\"Compound\"] }, PLASTICIZERS]},\n {exactSearch: [{ column: [\"CA type\"] }, selected_ca_type]}\n ]\n }\n })\n }\n}","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":579,"value":"ROUTES = get_unique_elements(hw_dataset, \"Route\")","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":86,"value":"PARAMETERS = ['Molecular weight (for assessment)'\n,'Melting point at 101 325 Pa (°C)'\n,'Vapour pressure (Pa)'\n,'Partition coefficient (Log Kow)'\n,'Water solubility (µg/L)'\n,\"Henry's law constant (in Pa m3/mol)\"\n,'Log Koc at 20 °C']","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":34,"value":"USES = ['Production of plastisol', 'Manufacture of plasticiser', 'Production of plastic articles']","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":28,"value":"PLASTICIZERS = ['DEHP', 'DEHA', 'DEHT', 'DINCH', 'ATBC', 'ESBO']","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":232,"value":"hw_dataset = fetch_dataset_to_array(base_url_edelweiss, \"c6979dc5-12ec-479c-9b8a-6ff5e3d07257\", {})","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":226,"value":"compounds_dataset = fetch_dataset_to_array(base_url_edelweiss, \"29fe89f9-dd7f-47f1-b6d4-121793d690aa\", compound_query)","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":453,"value":"all_routes = get_unique_elements(rcr_dataset, \"Route\").map(item => {return {\"Route\": item}})","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":403,"value":"rcr_dataset_filter_ca = rcr_dataset.filter(item => (selected_ca_type.includes(item[\"CA type\"]))).filter(item => selected_routes.map(i => i[\"Route\"]).includes(item.Route))","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":26,"value":"rcr_dataset = fetch_dataset_to_array(base_url_edelweiss, \"afcb909d-baa4-4898-af71-cf62ffe00e57\", rcr_query)","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":346,"value":"use_metadata = metadata.Uses.filter(item => (item['Use'] == selected_use))[0]","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":250,"value":"compound_metadata = metadata.Compounds.filter(item => (item.Compound==selected_compound))[0]","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":244,"value":"metadata = fetch_metadata_to_array(base_url_edelweiss, \"afcb909d-baa4-4898-af71-cf62ffe00e57\")","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":18,"value":"base_url_edelweiss = 'https://api.edelweissdata.com/datasets/'","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":217,"value":"function fetch_metadata_to_array(base_url, dataset_id) {\n var dataset_url = base_url + dataset_id + \"/versions/latest/metadata\"\n return fetch(dataset_url).then(response_dataset => {\n if (!response_dataset.ok) throw new Error(response_dataset.status);\n return response_dataset.json();})\n}","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":24,"value":"function fetch_dataset_to_array(base_url, dataset_id, query_options) {\n var dataset_url = base_url + dataset_id + \"/versions/latest/data\"\n return fetch(dataset_url, query_options).then(response_dataset => {\n if (!response_dataset.ok) throw new Error(response_dataset.status);\n return response_dataset.json();}).then(json => json.results.map(x => x.data));\n}","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":11,"value":"import {render_data_table} from '@info474/utilities'","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":38,"value":"import {select, slider} from \"@jashkenas/inputs\"","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":8,"value":"import {Select, Range, Toggle, Table} from \"@observablehq/inputs\"","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"},{"id":5,"value":"import {vl} from \"@vega/vega-lite-api\"","pinned":false,"hidden":false,"mode":"ojs","author":"$undefined","summary":"$undefined"}],"files":"$W30","stdlib":"1","titling":"auto"}} 2f:"$2e:body"