Development and assessment of new risk assessment methods

Title of Research: 16_S01-01-2

Advanced system development for the hazard prediction and theenvironmental
risk
assessment/managementofchemicalsubstances
Principal Investigator: Bin-Le Lin, Chief Senior Researcher, Research Institute of Science for
Safety and Sustainability, National Institute of Advanced Industrial Science and Technology. 16-1
Onogawa Tsukuba City, Ibaraki, 305-8569 Japan. (Tel) +81-29861 8844, (e-mail) binlelin@aist.go.jp: Yoshimasa Takahashi, Professor of Toyohashi University of Technology. (Tel) +81532-446878, (e-mail) taka@cs.tut.ac.jp;
Summary of Research: In this research, collaboration between AIST and Toyohashi University ofTechnology will develop an advanced system to enable risk assessment management of
unconfirmed existing chemical substances and new substances without hazard information facedby Chemical Industry Association. Toward the goal of designated research, the following research
outputs were obtained. 1) MeRAM Ver.2.0 as the latest released version (Japanese version &English version) were open for public; (2) added a function to MeRAM that can automatically export
the built-in data of MeRAM according to various purposes of users; (3) In order to be used byenvironmental administration, a function that can automatically launch KATE from the interface ofMeRAM, and then can automatically acquire the predicted value of KATE and use it for risk
assessment; Although the release of the MeRAM latest version equipped with the functions of 2)
and 3) is not yet available, it was distributed to many participants at seminars of the Ministry of theEnvironment and workshops organized by AIST; (4) Started to develop our own methodology forpredicting the toxicity of chemical substances from October of last year. Based on various
fingerprint information (structure and physical information) of chemical substances and toxicity
information, toxicity estimation by machine learning but not using QSAR equations is underdeveloped.
Timeline: From March 2017 to February 2018
Topics: None
Publications:
1) (Paper Publication) Institution magazine "Toxicity Inquiry Box" of the Safety Assessment
Committee, 2017: "Ecological risk assessment of chemical substances in water environment".
2) (Presentation at Domestic Meeting) The 26th Environmental Chemistry Debate (7-9 June 2017),
Shizuoka Convention Center, Shizioka, “IT solution for Cumbersome Ecological Risk Assessmentand Management of Chemicals: AIST-MeRAM”.
3) (Invited Speech at Domestic Workshop) The 26th Environmental Chemistry Debate (7-9 June2017), Shizuoka Convention Center, Shizioka, "Open Science in Environmental Chemistry" Why
do not open your own data: Potential of using open data."
4) (Presentation at Domestic Meeting) The 20th Water Environment Symposium (26-27 September2017), Wakayama University, “Hierarchical ecological risk assessment and management ofchemical substances using MeRAM”.
5) (Presentation at Domestic Meeting) The Tougou-no-hi-no Symposium (4-5 October 2017), Tokyo
University, “Attempt to utilize integrated database for environmental risk assessment and risk
communication of chemical substances”.
6) (Presentation at Domestic Meeting) The 30th Annual Meeting of Japan Risk Research (27-29October 2017), Shiga University, “Risk assessment of toxicity deficient substances by linking
MeRAM and KATE”.
7) (Invited Speech at Domestic Workshop) Environmental Science Seminar hosted by Ministry of
the Environment Seminar on chemical substance environment survey (15-16 January 2018),
Tokyo, " What MeRAM can do."8) (Invited Speech at Domestic Workshop) MeRAM Workshop hosted by AIST (23 January 2018),

Development and assessment of new risk assessment methods
Tokyo.

Development and assessment of new risk assessment methods

Title of Research: 16_S01-01-2

Advanced system development for the hazard prediction and theenvironmental
risk
assessment/management
ofchemicalsubstances
Subtitle: Development of the sophisticated basis tool environmental
hazard prediction
Principal Investigator:
Yoshimasa Takahashi, PhD (Professor, Dept. Comp. Sci. Eng., Toyohashi Univ. Tech.)1-1 Hibarigaoka, Tempaku-cho, Toyohashi 441-8580 JAPAN(tel)+81-0532-44-6878, (email)taka@cs.tut.ac.jp
Collaborators:
Tetsuo Katsuragi (Assit. Prof., Toyohashi Univ. Tech.)
Taku Izumihara (Graduate student, Toyohashi Univ. Tech.)
Mitsuru Sato (Graduate student, Toyohashi Univ. Tech.)
Tsubasa Ishikawa (Graduate student, Toyohashi Univ. Tech.)

Summary of Research:
In this fiscal year (Fiscal 2017) research, we designed external file specifications for data import toPEACH(Prediction of Environmental Affect of Chemicals) with the aim of utilizing external data,and implemented the import function of external data utilizing the chemical structure dictionary. For
the chemical structure dictionary tool developed in the previous year, we expanded the data importfunction and revised the user-interface for strengthening cooperation with MeRAM. In addition, werefined the estimation model of water solubility parameter logS by atomic fragment method. We
developed an estimation model of vapor pressure too. On the other hand, for the short-term
toxicity (96h-LC50) against fish, we developed alternative prediction models based on quantitative
activity-activity relationships (QAAR) for the toxicity tests with different fish species. The results
show that the QAAR models would be very useful for prediction of missing data.
Timeline:
1st Mar. 2016 – 28th Feb. 2017
Topics:Poster presentatikon at ICCA-LRI International Workshop 2016, Awaji, Jun., 2016
Publications:
1) Tsubasa Ishikawa, Tetsuo Katsuragi, Bin-Le Lin, Yoshimasa Takahashi, Studies oncomplementation of missing data of fish toxicity by Quantitative Activity-Activity Relationship, 26th
Symposium on Environmental Chemistry, Shizuoka, 2017.
2) Taku Izumihara, Tetsuo Katsuragi, Bin-Le Lin, Yoshimasa Takahashi, Construction of ChemicalStructure Dictionary for MeRAM, 26th Symposium on Environmental Chemistry, Shizuoka, 2017.
3) Mitsuru Sato, Dai Furukawa, Tetsuo Katsuragi, Yoshimasa Takahashi, Prediction of
Aqueous-Solubility Using an Atomic Group Contribution Method, 26th Symposium on
Environmental Chemistry, Shizuoka, 2017.
4) Yoshimasa TAKAHASHI and Ryota KIKUCHI, Algal toxicity prediction of chemicals using
TFS-PLS method in conjunction with active QSAR modeling, Abstracts of the 53rd Congress ofthe European Societies of Toxicology (EUROTOX) Bratislava, Slovakia, 10th–13th September,2017. ; Toxicology Letters 280S (2017) S316.
5) Yoshitaka Inagaki, Tomoya Yamazaki, Yoshimasa Takahashi, “Development of a desk-top tool
ToxCalc for eco-toxicity prediction of chemicals”, The 43rd Symposium on Structure-Activity
Relationships, Tsuchiura, Nov., 2017.