IN SILICO : TOXICITY PREDICTION OF COSMETICS PRESERVATIVES USING SOFTWARE ADMET PREDICTOR, QSAR TOOLBOX, TOXTREE AND TOXICITY ESTIMATION SOFTWARE TOOL (TEST)

• Main Author: Pontana Putra, Purnawan
• Format: Theses
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/44519
• Institution: Institut Teknologi Bandung

Cosmetics are used for outer area of human body such as epiderm, hair, nails, lips, genital organs, surface of teeth and mucous membranes in the mouth. Cosmetics ingredients consist of preservatives, dyes and sunscreen. In order to completing in vivo and in vitro data, in silico methods are needed to support consideration in deciding toxicity of a compound. The purpose of this study was to predict preservatives toxicity in cosmetics by using in silico method. Method verification for using software. Seventy nine compounds was geometrically optimized. Prediction of toxicity was further done by using software ADMET Predictor, QSAR Toolbox, Toxtree and Toxicity Estimation Software Tool (TEST). Result showed that log P of compounds revealed in a range of -3.916 to 5.761, pH in a range of 0.56 to 13.7, molecular weight in a range of 30.026 g/mol to 512.257 g/mol and skin permeability value of 0.0015 cm/sec x 10 7 to 8714.627 cm/sec x 10 7 , respectively. Predicted values of Lethal Dose 50 compounds were from 56.94 mg/kg to 5928.69 mg/kg. Prediction of mutagenicity resulted 13 positive compounds using software QSAR Toolbox and 17 positive compounds using ADMET Predictor. Prediction of carcinogen reprised 28 positive compounds using QSAR Toolbox, 29 positive compound using ADMET Predictor 2D and 34 positive compounds using ADMET Predictor 3D. Corrosive prediction, skin irritation showed 24 positive compounds using QSAR Toolbox. Prediction of sensitivity on the skin obtained 44 positive compounds using ADMET Predictor 2D and 48 positive compounds using ADMET Predictor 3D. It is concluded that in this study prediction of toxicity can be carried out using in silico method.