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Evaluation of Quantitative Structure-Activity Relation Tool for in Silico Hazard Assessment
Yakhak Hoeji 2019;63(5):314-318
Published online October 31, 2019
© 2019 The Pharmaceutical Society of Korea.

Tae Whan Lee, Min Kyeong Kim, Hee Jung Kim, Erl Lee, and Yong-Moon Lee#

College of Pharmacy, Chungbuk National University
Correspondence to: Yong-Moon Lee, College of Pharmacy, Chungbuk National University Cheongju 28160, Korea
Tel: +82-43-261-2825, Fax: +82-43-268-2732 E-mail:
Received August 12, 2019; Revised October 11, 2019; Accepted October 11, 2019.
The hazard testing on each chemicals which are continuously synthesized is too much task to meet the rapid industrial development. Currently, national administrative office also prohibited the distribution and sale of cosmetic products under animal testing. Therefore, as an alternative hazard evaluation method, a variety of in silico programs have been developed and applied to predict the chemical hazard assessment. The OECD Toolbox program which database is donated from many chemical companies and regulatory authorities of OECD nations is an excellent free software with comparable hazard prediction ability. In this study, we exhibits the predictive evaluation on the skin sensitization for 100 cosmetic ingredients domestically available. In addition, the precise assessment steps were explained as supplementary material. The predicted reliability of data for the skin sensitization is 88.2% when using the data in the highest category of similarity (>60%). When this toolbox finds and uses more than 5 similarities for read-across, the predicted reliability comes to 90%. Conclusively, the predictive ability of OECD Toolbox 4.2 were successfully applied on the hazard assessment on skin sensitization of 100 cosmetic chemicals.
Keywords : QSAR, OECD Toolbox, hazard, assessment, skin sensitization, evaluation, cosmetics

December 2019, 63 (6)
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