Deriving physico-chemical input data for the USEtox

Deriving physico-chemical input data for the

® USEtox

model from the

REACH database for thousands of chemicals using Rstudio program. Fabrizio Biganzoli1, Andrea Gissi2, Panagiotis Karamertzanis2, Susana Proenca1, Jeroen Provoost2, Erwan Saouter1. 1

European Commission, Joint Research Centre (JRC), 2 European Chemical Agency

Context The Environmental Footprint (EF) forms a core part of the Commission Recommendation “on the use of common methods to measure and communicate the life cycle environmental performance of products and organizations” (2013/179/EU). The potential impact of chemicals emitted during the life cycle of a product is assessed via the USEtox® multimedia fate model. This model requires for each single chemical dozens of physico-chemical parameters as well as data on ecotoxicity to freshwater aquatic life and on toxicity to human for cancer and no-cancer effects. Those data are required for thousands of chemicals using the most up-to-date information. This poster focuses only on phys-chem data (see TH283 and TU006 for ecotox data and TH282 for human tox data). New phys-chem data were compared with the ones in USEtox® 2.0 input data.

Objective Update the USEtox ® substance database for fate modelling with the most recent experimental physico chemical properties, as registered in ECHA inventories (IUCLID 5.5). The Rstudio software was used to manage > 150’000 data point, and to ensure consistancy, reproducibiliy and transparency.

Difference JRC USEtox®: ● 10000 (0.5%).

Using R studio program

Using REACH IUCLID 5.0 DB

• To extract high quality data (Klimisch 1 and 2, Key, supporting and weight of evidence studies, etc..) • To convert all units into one, to select data according to methodologies • To calculate means and standard deviation.

The REACH database from the European Chemical Agency (ECHA) and available online (https://echa.europa.eu/) is an important source of physico-chemical data to be used for USEtox®. .

Advantages of using Rstudio:  R code workflow easy to modify / update.  Sharable workflow  fully transparent procedure.  Ability to deal with huge amount of data.  Open source: huge amount of data mining, statistical and graphical codes available online.

Difference JRC USEtox®: ● 10000 (0.7%)

Conclusions • Physico-chemical properties data derived for 8498 substances (compared to ~3500 in USEtox®) • Higher number of endpoints based on experimental values • When possible, standard deviation have been calculated allowing calculation of uncertainty of model outcomes. • Selection process agreed with stakeholders participating at Environmental Footprint

Advantages of using REACH database:  Part of a EU regulation EC No 1907/2006 (all chemicals on the EU market must be registered)  All information must assessed for its relevance, reliability and adequacy.  Data used for chemical safety assessment (via multimedia fate modeling) and hazard classification (GHS – CLP)

Number of values derived from REACH database (data gap filling excluded) for each quality level.

PhysChem Property Kow Koc Vap pressure Solubility Henry Law Kdeg water Kd sed Kd susp Kd soil

Quality Level HIGH

INTERMED.

LOW

KEY VALUE*

572

658

7

760

308

1171

10

461

412

665

6

559

218

752

27

725

7

652

1

165

1740

1146

-

327

3

120

1

16

-

101

1

13

24

142

2

17

* From ECHA dissemination website form the ‘key value for chemical safety report’ IUCLID section

Difference JRC USEtox®: ●