Welcome to 2018 International Conference on Computational Chemistry and Toxicology in Environmental Science (2018CCTES)!

2018海峽兩岸環境、食品與健康之預測毒理學研討會

環境計算化學與計算毒理學國際研討會


2018年5月4日~5月6日

國立中興大學農環大樓十樓國際會議廳台灣 台中


會議網頁: theochem.wikispaces.com



2018CCTES Final Program確定會議日程已公布!
欲參加研討會者請於4月30日前報名繳費!現場管制無法收費! 未事先繳費請勿入場!



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2018 INTERNATIONAL CONFERENCE ON COMPUTATIONAL CHEMISTRY AND TOXICOLOGY IN ENVIRONMENTAL SCIENCEMay 4, 2018 to May 6, 2018National Chung Hsing University,Agricultural and Environmental Science Building 10F Conference Hall,Taichung, Taiwan

Conference Website: theochem.wikispaces.com




2018CCTES conference final program available!Registration before April 30, 2018

The venue is restricted from registration fees!

If you did not pay the registration fee before, please do not enter the venue!




Purpose and importance of CCTES:

Environmental protection, food safety and drug development are three topics of concern to researchers today. The three topics are concerning the toxicity of compounds. Computational and Prediction Toxicology is a comprehensive approach to biology, chemistry and informatics. We hope to accurately predict the toxicity of a large number of compounds in a short period of time. In particular, it is desirable to explain the toxicity mechanisms of compounds in organisms. Under the urgent need of two kinds of hope (prediction and explanation), the Chung Hsing University and Dalian University of Technology co-organized the 2016 Cross-Strait Predictive Toxicology Conference: Environment, Food and Health in Taiwan. As a result of this meeting, some foreign scholars will be invited to expand the convening of the conference. Expect more researchers and students interested in computational chemistry and toxicology to attend this meeting.

Computational and Predictive Toxicology is a very important tool for the lack of experimental data on chemical risk assessment. It is also consistent with the concept of experimental animal ethical principles. The US Environmental Protection Agency and the EU REACH regulation accept and encourage the quantitative structure-activity relationship (QSAR) method in computational toxicology. To simulate the chemical exposure process, chemical concentrations are estimated from chemical emissions to the environment using established and scaled environmental models. The amount of exposure to chemical inputs through environmental parameters is used to calculate chemical bioavailability and to quantitatively characterize chemical distribution patterns in a multimedia environment based on the role of chemicals and fluids in their transport and the fate of their diffusion and degradation in environmental media. Therefore, we included the theme of "Environmental Multimedia Models" at the 2018 conference, which is a major category of computational toxicology. In addition, we join the important session of Computational Chemistry, focusing on the basic knowledge of physical chemistry. Emphasis will be placed on the basic knowledge of physics, chemistry, geochemistry and atmospheric chemistry of environmental pollutants, molecular structure of natural particle-water Interface, and molecular simulation for green application of nanomaterials. It is hoped to quantitatively describe the transport and fate of chemicals based on the establishment of computational chemistry, physics and mathematical expressions.


(Registration before April 30, 2018)


(The topics of interest include, but are not limited to):


Ⅰ.Environmental multimedia model

Environmental multimedia model

Pollutant transport model

Species sensitivity distribution evaluation

Environmental fate model


Ⅱ.Environmental Computational Chemistry

Computational chemistry of atmospheric reactions of environmental pollutants

Molecular structure of natural particle-aqueous solution interface

Computational environmental geochemistry

Molecular simulation for green environmental applications of nanoscale materials


Ⅲ.Computational Toxicology

Adverse outcome pathway approach in toxicology

Physiologically-based pharmacokinetic models

Toxicology database software design

Computational ecotoxicology and QSAR


Ⅳ.Predictive Toxicology

Acute toxicity and chronic toxicity

Endocrine disrupting effect, mutagenicity, and carcinogenicity

Integration of absorption, distribution, metabolism, excretion and toxicity to the predicted toxicology

Toxicology of genomics and proteomics to support predicted toxicology


Organizer: National Chung Hsing University

Implementer: Department of Soil and Environmental Sciences, National Chung Hsing University



研討會目的與重要性:

環境保護、食品安全及醫藥開發與人類生活品質密切相關,是現今科研工作者非常關心的三項焦點,而這三項工作共同交叉的論題就是在化合物對生物體的毒性上。計算與預測毒理學是綜合生物、化學與資訊的方法,希望在短時間內準確預測大量化合物對生物體的毒性,尤其是希望解釋毒性化學物質在生物體內的詳細機制,而在這預測與解釋毒性兩種希望的迫切需要下,2016年五月由中興大學與大連理工學院在寶島台灣共同舉辦海峽兩岸環境、食品與健康之預測毒理學研討會,由於這個緣起,2018年五月將邀請多位國外學者擴大這個研討會的舉辦規模以期更多對於環境計算化學與計算毒理學有興趣的研究學者與同學們參與此盛會

計算與預測毒理學對於缺乏實驗數據的化學品風險評估是一個非常重要的工具,也與實驗動物倫理原則的觀念一致,美國環境保護署和歐盟REACH法規都接受及鼓勵計算毒理學中定量構效關係(QSAR)方法的使用。為了模擬化學品曝露的過程,從化學品進入環境的排放量開始,建構不同尺度的環境模型來估算化學品的濃度,藉由輸入曝露的環境參數,以計算化學品之生物體攝入量,並且基於化學物質隨流體的傳輸及其在環境介質內的擴散與降解轉化宿命,可獲得定量描述化學品在多介質環境中的分布模式,因此在2018年的會議中,特別加入“環境多介質模型”此一大類計算毒理學上之重要議題。另外並加入“環境計算化學”的討論,重點介紹了環境物理化學與環境地球化學的基礎知識,環境污染物大氣反應的計算化學研究,天然顆粒-水溶液界面的分子結構,以及用於綠色環境應用的奈米材料的分子模擬,希望基於計算化學探討物理原理,並建構基礎的數學運算式對化學物質的傳輸與宿命加以定量描述。

(2018年4月30日前報名註冊)

研討會主題 (The topics of interest include, but are not limited to):

I. 環境多介質模型

環境多介質模型

汙染物傳輸模式

物種敏感度分布評價

環境宿命模式


II. 環境計算化學

環境污染物大氣反應的計算化學研究

天然顆粒 - 水溶液界面的分子結構

計算環境地球化學

用於綠色環境應用的奈米材料的分子模擬


III. 計算毒理學

毒理學不良結局通路方法

基於生理學的藥代動力學模型

計算毒理學資料庫軟體設計

計算生態毒理學與QSAR


IV. 預測毒理學

急毒性與慢毒性

內分泌干擾作用、致突變性和致癌性

整合吸收、分佈、代謝、排泄與毒性到預測毒理學

以毒理基因組學和蛋白體學支援預測毒理學



主辦單位:國立中興大學

承辦單位:國立中興大學土壤環境科學系

協辦單位:中興大學國土資源保育中心





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